pystencils/backends/cuda_backend.py → src/pystencils/backends/cuda_backend.py

-from os.path import dirname, join
-
 from pystencils.astnodes import Node
 from pystencils.backends.cbackend import CBackend, CustomSympyPrinter, generate_c
+from pystencils.enums import Backend
 from pystencils.fast_approximation import fast_division, fast_inv_sqrt, fast_sqrt
 
-with open(join(dirname(__file__), 'cuda_known_functions.txt')) as f:
-    lines = f.readlines()
-    CUDA_KNOWN_FUNCTIONS = {l.strip(): l.strip() for l in lines if l}
-
 
-def generate_cuda(astnode: Node, signature_only: bool = False) -> str:
+def generate_cuda(ast_node: Node, signature_only: bool = False, custom_backend=None, with_globals=True) -> str:
     """Prints an abstract syntax tree node as CUDA code.
 
     Args:
-        astnode: KernelFunction node to generate code for
-        signature_only: if True only the signature is printed
+        ast_node: ast representation of kernel
+        signature_only: generate signature without function body
+        custom_backend: use own custom printer for code generation
+        with_globals: enable usage of global variables
 
     Returns:
-        C-like code for the ast node and its descendants
+        CUDA code for the ast node and its descendants
     """
-    return generate_c(astnode, signature_only, dialect='cuda')
+    return generate_c(ast_node, signature_only, dialect=Backend.CUDA,
+                      custom_backend=custom_backend, with_globals=with_globals)
 
 
 class CudaBackend(CBackend):
@@ -29,26 +27,23 @@ class CudaBackend(CBackend):
         if not sympy_printer:
             sympy_printer = CudaSympyPrinter()
 
-        super().__init__(sympy_printer, signature_only, dialect='cuda')
+        super().__init__(sympy_printer, signature_only, dialect=Backend.CUDA)
 
     def _print_SharedMemoryAllocation(self, node):
-        code = "__shared__ {dtype} {name}[{num_elements}];"
-        return code.format(dtype=node.symbol.dtype,
-                           name=self.sympy_printer.doprint(node.symbol.name),
-                           num_elements='*'.join([str(s) for s in node.shared_mem.shape]))
+        dtype = node.symbol.dtype
+        name = self.sympy_printer.doprint(node.symbol.name)
+        num_elements = '*'.join([str(s) for s in node.shared_mem.shape])
+        code = f"__shared__ {dtype} {name}[{num_elements}];"
+        return code
 
     @staticmethod
-    def _print_ThreadBlockSynchronization(node):
-        code = "__synchtreads();"
-        return code
+    def _print_ThreadBlockSynchronization(_):
+        return "__synchtreads();"
 
     def _print_TextureDeclaration(self, node):
-        code = "texture<%s, cudaTextureType%iD, cudaReadModeElementType> %s;" % (
-            str(node.texture.field.dtype),
-            node.texture.field.spatial_dimensions,
-            node.texture
-        )
-        return code
+        cond = node.texture.field.dtype.numpy_dtype.itemsize > 4
+        return f'texture<{"fp_tex_" if cond else ""}{str(node.texture.field.dtype)}, ' \
+               f'cudaTextureType{node.texture.field.spacial_dimensions}D, cudaReadModeElementType> {node.texture};'
 
     def _print_SkipIteration(self, _):
         return "return;"
@@ -59,28 +54,15 @@ class CudaSympyPrinter(CustomSympyPrinter):
 
     def __init__(self):
         super(CudaSympyPrinter, self).__init__()
-        self.known_functions.update(CUDA_KNOWN_FUNCTIONS)
-
-    def _print_TextureAccess(self, node):
-
-        if node.texture.cubic_bspline_interpolation:
-            template = "cubicTex%iDSimple<%s>(%s, %s)"
-        else:
-            template = "tex%iD<%s>(%s, %s)"
-
-        code = template % (
-            node.texture.field.spatial_dimensions,
-            str(node.texture.field.dtype),
-            str(node.texture),
-            ', '.join(self._print(o) for o in node.offsets)
-        )
-        return code
 
     def _print_Function(self, expr):
         if isinstance(expr, fast_division):
-            return "__fdividef(%s, %s)" % tuple(self._print(a) for a in expr.args)
+            assert len(expr.args) == 2, f"__fdividef has two arguments, but {len(expr.args)} where given"
+            return f"__fdividef({self._print(expr.args[0])}, {self._print(expr.args[1])})"
         elif isinstance(expr, fast_sqrt):
-            return "__fsqrt_rn(%s)" % tuple(self._print(a) for a in expr.args)
+            assert len(expr.args) == 1, f"__fsqrt_rn has one argument, but {len(expr.args)} where given"
+            return f"__fsqrt_rn({self._print(expr.args[0])})"
         elif isinstance(expr, fast_inv_sqrt):
-            return "__frsqrt_rn(%s)" % tuple(self._print(a) for a in expr.args)
+            assert len(expr.args) == 1, f"__frsqrt_rn has one argument, but {len(expr.args)} where given"
+            return f"__frsqrt_rn({self._print(expr.args[0])})"
         return super()._print_Function(expr)

pystencils/backends/dot.py → src/pystencils/backends/dot.py

 import graphviz
-from graphviz import Digraph, lang
+try:
+    from graphviz import Digraph
+    import graphviz.quoting as quote
+except ImportError:
+    from graphviz import Digraph
+    import graphviz.lang as quote
 from sympy.printing.printer import Printer
 
 
@@ -12,7 +17,7 @@ class DotPrinter(Printer):
         super(DotPrinter, self).__init__()
         self._node_to_str_function = node_to_str_function
         self.dot = Digraph(**kwargs)
-        self.dot.quote_edge = lang.quote
+        self.dot.quote_edge = quote.quote
 
     def _print_KernelFunction(self, func):
         self.dot.node(str(id(func)), style='filled', fillcolor='#a056db', label=self._node_to_str_function(func))
@@ -50,22 +55,20 @@ class DotPrinter(Printer):
 
 
 def __shortened(node):
-    from pystencils.astnodes import LoopOverCoordinate, KernelFunction, SympyAssignment, Block, Conditional
+    from pystencils.astnodes import LoopOverCoordinate, KernelFunction, SympyAssignment, Conditional
     if isinstance(node, LoopOverCoordinate):
         return "Loop over dim %d" % (node.coordinate_to_loop_over,)
     elif isinstance(node, KernelFunction):
         params = node.get_parameters()
         param_names = [p.field_name for p in params if p.is_field_pointer]
         param_names += [p.symbol.name for p in params if not p.is_field_parameter]
-        return "Func: %s (%s)" % (node.function_name, ",".join(param_names))
+        return f"Func: {node.function_name} ({','.join(param_names)})"
     elif isinstance(node, SympyAssignment):
         return repr(node.lhs)
-    elif isinstance(node, Block):
-        return "Block" + str(id(node))
     elif isinstance(node, Conditional):
         return repr(node)
     else:
-        raise NotImplementedError("Cannot handle node type %s" % (type(node),))
+        raise NotImplementedError(f"Cannot handle node type {type(node)}")
 
 
 def print_dot(node, view=False, short=False, **kwargs):

src/pystencils/backends/json.py

+# -*- coding: utf-8 -*-
+#
+# Copyright © 2019 Stephan Seitz <stephan.seitz@fau.de>
+#
+# Distributed under terms of the GPLv3 license.
+
+"""
+
+"""
+import json
+
+from pystencils.astnodes import NodeOrExpr
+from pystencils.backends.cbackend import CustomSympyPrinter, generate_c
+
+try:
+    import yaml
+except ImportError:
+    raise ImportError('yaml not installed')
+
+
+def expr_to_dict(expr_or_node: NodeOrExpr, with_c_code=True, full_class_names=False):
+    """Converts a SymPy expression to a serializable dict (mainly for debugging purposes)
+
+    The dict recursively contains all args of the expression as ``dict``s
+
+    See :func:`.write_json`
+
+    Args:
+        expr_or_node (NodeOrExpr): a SymPy expression or a :class:`pystencils.astnodes.Node`
+        with_c_code (bool, optional): include C representation of the nodes
+        full_class_names (bool, optional): use full class names (type(object) instead of ``type(object).__name__``
+    """
+
+    self = {'str': str(expr_or_node)}
+    if with_c_code:
+        try:
+            self.update({'c': generate_c(expr_or_node)})
+        except Exception:
+            try:
+                self.update({'c': CustomSympyPrinter().doprint(expr_or_node)})
+            except Exception:
+                pass
+    for a in expr_or_node.args:
+        self.update({str(a.__class__ if full_class_names else a.__class__.__name__): expr_to_dict(a)})
+
+    return self
+
+
+def print_json(expr_or_node: NodeOrExpr):
+    """Print debug JSON of an AST to string
+
+    Args:
+        expr_or_node (NodeOrExpr): a SymPy expression or a :class:`pystencils.astnodes.Node`
+
+    Returns:
+        str: JSON representation of AST
+    """
+    expr_or_node_dict = expr_to_dict(expr_or_node)
+    return json.dumps(expr_or_node_dict, indent=4)
+
+
+def write_json(filename: str, expr_or_node: NodeOrExpr):
+    """Writes debug JSON represenation of AST to file
+
+    Args:
+        filename (str): Path for the file to write
+        expr_or_node (NodeOrExpr): a SymPy expression or a :class:`pystencils.astnodes.Node`
+    """
+    expr_or_node_dict = expr_to_dict(expr_or_node)
+    with open(filename, 'w') as f:
+        json.dump(expr_or_node_dict, f, indent=4)
+
+
+def print_yaml(expr_or_node):
+    expr_or_node_dict = expr_to_dict(expr_or_node, full_class_names=False)
+    return yaml.dump(expr_or_node_dict)
+
+
+def write_yaml(filename, expr_or_node):
+    expr_or_node_dict = expr_to_dict(expr_or_node)
+    with open(filename, 'w') as f:
+        yaml.dump(expr_or_node_dict, f)

src/pystencils/backends/ppc_instruction_sets.py

+def get_argument_string(function_shortcut):
+    args = function_shortcut[function_shortcut.index('[') + 1: -1]
+    arg_string = "("
+    for arg in args.split(","):
+        arg = arg.strip()
+        if not arg:
+            continue
+        if arg in ('0', '1', '2', '3', '4', '5'):
+            arg_string += "{" + arg + "},"
+        else:
+            arg_string += arg + ","
+    arg_string = arg_string[:-1] + ")"
+    return arg_string
+
+
+def get_vector_instruction_set_ppc(data_type='double', instruction_set='vsx'):
+    if instruction_set != 'vsx':
+        raise NotImplementedError(instruction_set)
+
+    base_names = {
+        '+': 'add[0, 1]',
+        '-': 'sub[0, 1]',
+        '*': 'mul[0, 1]',
+        '/': 'div[0, 1]',
+        'sqrt': 'sqrt[0]',
+        'rsqrt': 'rsqrte[0]',  # rsqrt is available too, but not on Clang
+
+        'loadU': 'xl[0x0, 0]',
+        'loadA': 'ld[0x0, 0]',
+        'storeU': 'xst[1, 0x0, 0]',
+        'storeA': 'st[1, 0x0, 0]',
+        'storeAAndFlushCacheline': 'stl[1, 0x0, 0]',
+
+        'abs': 'abs[0]',
+        '==': 'cmpeq[0, 1]',
+        '!=': 'cmpne[0, 1]',
+        '<=': 'cmple[0, 1]',
+        '<': 'cmplt[0, 1]',
+        '>=': 'cmpge[0, 1]',
+        '>': 'cmpgt[0, 1]',
+        '&': 'and[0, 1]',
+        '|': 'or[0, 1]',
+        'blendv': 'sel[0, 1, 2]',
+
+        ('any', '=='): 'any_eq[0, 1]',
+        ('any', '!='): 'any_ne[0, 1]',
+        ('any', '<='): 'any_le[0, 1]',
+        ('any', '<'): 'any_lt[0, 1]',
+        ('any', '>='): 'any_ge[0, 1]',
+        ('any', '>'): 'any_gt[0, 1]',
+        ('all', '=='): 'all_eq[0, 1]',
+        ('all', '!='): 'all_ne[0, 1]',
+        ('all', '<='): 'all_le[0, 1]',
+        ('all', '<'): 'all_lt[0, 1]',
+        ('all', '>='): 'all_ge[0, 1]',
+        ('all', '>'): 'all_gt[0, 1]',
+    }
+
+    bits = {'double': 64,
+            'float': 32,
+            'int': 32}
+
+    width = 128 // bits[data_type]
+    intwidth = 128 // bits['int']
+
+    result = dict()
+    result['bytes'] = 16
+
+    for intrinsic_id, function_shortcut in base_names.items():
+        function_shortcut = function_shortcut.strip()
+        name = function_shortcut[:function_shortcut.index('[')]
+
+        arg_string = get_argument_string(function_shortcut)
+
+        result[intrinsic_id] = 'vec_' + name + arg_string
+
+    if data_type == 'double':
+        # Clang and XL C++ are missing these for doubles
+        result['loadA'] = '(__vector double)' + result['loadA'].format('(float*) {0}')
+        result['storeA'] = result['storeA'].format('(float*) {0}', '(__vector float) {1}')
+        result['storeAAndFlushCacheline'] = result['storeAAndFlushCacheline'].format('(float*) {0}',
+                                                                                     '(__vector float) {1}')
+
+    result['+int'] = "vec_add({0}, {1})"
+
+    result['width'] = width
+    result['intwidth'] = intwidth
+    result[data_type] = f'__vector {data_type}'
+    result['int'] = '__vector int'
+    result['bool'] = f'__vector __bool {"long long" if data_type == "double" else "int"}'
+    result['headers'] = ['<altivec.h>', '"ppc_altivec_helpers.h"']
+
+    result['makeVecConst'] = '((' + result[data_type] + '){{' + \
+        ", ".join(['(' + data_type + ') {0}' for _ in range(width)]) + '}})'
+    result['makeVec'] = '((' + result[data_type] + '){{' + \
+        ", ".join(['{' + data_type + '} {' + str(i) + '}' for i in range(width)]) + '}})'
+    result['makeVecConstInt'] = '((' + result['int'] + '){{' + ", ".join(['(int) {0}' for _ in range(intwidth)]) + '}})'
+    result['makeVecInt'] = '((' + result['int'] + '){{(int) {0}, (int) {1}, (int) {2}, (int) {3}}})'
+
+    result['any'] = 'vec_any_ne({0}, ((' + result['bool'] + ') {{' + ", ".join(['0'] * width) + '}}))'
+    result['all'] = 'vec_all_ne({0}, ((' + result['bool'] + ') {{' + ", ".join(['0'] * width) + '}}))'
+
+    result['cachelineSize'] = 'cachelineSize()'
+    result['cachelineZero'] = 'cachelineZero((void*) {0})'
+
+    return result

src/pystencils/backends/riscv_instruction_sets.py

+from pystencils.typing import CFunction
+
+
+def get_argument_string(function_shortcut, last=''):
+    args = function_shortcut[function_shortcut.index('[') + 1: -1]
+    arg_string = "("
+    for arg in args.split(","):
+        arg = arg.strip()
+        if not arg:
+            continue
+        if arg in ('0', '1', '2', '3', '4', '5'):
+            arg_string += "{" + arg + "},"
+        else:
+            arg_string += arg + ","
+    if last:
+        arg_string += last + ','
+    arg_string = arg_string[:-1] + ")"
+    return arg_string
+
+
+def get_vector_instruction_set_riscv(data_type='double', instruction_set='rvv'):
+    assert instruction_set == 'rvv'
+
+    bits = {'double': 64,
+            'float': 32,
+            'int': 32}
+
+    base_names = {
+        '+': 'fadd_vv[0, 1]',
+        '-': 'fsub_vv[0, 1]',
+        '*': 'fmul_vv[0, 1]',
+        '/': 'fdiv_vv[0, 1]',
+        'sqrt': 'fsqrt_v[0]',
+
+        'loadU': f'le{bits[data_type]}_v[0]',
+        'storeU': f'se{bits[data_type]}_v[0, 1]',
+        'maskStoreU': f'se{bits[data_type]}_v[2, 0, 1]',
+        'loadS': f'lse{bits[data_type]}_v[0, 1]',
+        'storeS': f'sse{bits[data_type]}_v[0, 2, 1]',
+        'maskStoreS': f'sse{bits[data_type]}_v[3, 0, 2, 1]',
+
+        'abs': 'fabs_v[0]',
+        '==': 'mfeq_vv[0, 1]',
+        '!=': 'mfne_vv[0, 1]',
+        '<=': 'mfle_vv[0, 1]',
+        '<': 'mflt_vv[0, 1]',
+        '>=': 'mfge_vv[0, 1]',
+        '>': 'mfgt_vv[0, 1]',
+        '&': 'mand_mm[0, 1]',
+        '|': 'mor_mm[0, 1]',
+
+        'blendv': 'merge_vvm[2, 0, 1]',
+        'any': 'cpop_m[0]',
+        'all': 'cpop_m[0]',
+    }
+
+    result = dict()
+
+    width = f'vsetvlmax_e{bits[data_type]}m1()'
+    intwidth = 'vsetvlmax_e{bits["int"]}m1()'
+    result['bytes'] = 'vsetvlmax_e8m1()'
+    prefix = 'v'
+    suffix = f'_f{bits[data_type]}m1'
+
+    vl = '{loop_stop} - {loop_counter}'
+    int_vl = f'({vl})*{bits[data_type]//bits["int"]}'
+
+    for intrinsic_id, function_shortcut in base_names.items():
+        function_shortcut = function_shortcut.strip()
+        name = function_shortcut[:function_shortcut.index('[')]
+        if name.startswith('mf'):
+            suffix2 = suffix + f'_b{bits[data_type]}'
+        elif name.endswith('_mm') or name.endswith('_m'):
+            suffix2 = f'_b{bits[data_type]}'
+        elif intrinsic_id.startswith('mask'):
+            suffix2 = suffix + '_m'
+        else:
+            suffix2 = suffix
+
+        arg_string = get_argument_string(function_shortcut, last=vl)
+
+        result[intrinsic_id] = prefix + name + suffix2 + arg_string
+
+    result['width'] = CFunction(width, "int")
+    result['intwidth'] = CFunction(intwidth, "int")
+
+    result['makeVecConst'] = f'vfmv_v_f_f{bits[data_type]}m1({{0}}, {vl})'
+    result['makeVecConstInt'] = f'vmv_v_x_i{bits["int"]}m1({{0}}, {int_vl})'
+    result['makeVecIndex'] = f'vmacc_vx_i{bits["int"]}m1({result["makeVecConstInt"]}, {{1}}, ' + \
+                             f'vid_v_i{bits["int"]}m1({int_vl}), {int_vl})'
+
+    result['storeS'] = result['storeS'].replace('{2}', f'{{2}}*{bits[data_type]//8}')
+    result['loadS'] = result['loadS'].replace('{1}', f'{{1}}*{bits[data_type]//8}')
+    result['maskStoreS'] = result['maskStoreS'].replace('{2}', f'{{2}}*{bits[data_type]//8}')
+
+    result['+int'] = f"vadd_vv_i{bits['int']}m1({{0}}, {{1}}, {int_vl})"
+
+    result['float'] = f'vfloat{bits["float"]}m1_t'
+    result['double'] = f'vfloat{bits["double"]}m1_t'
+    result['int'] = f'vint{bits["int"]}m1_t'
+    result['bool'] = f'vbool{bits[data_type]}_t'
+
+    result['headers'] = ['<riscv_vector.h>', '"riscv_v_helpers.h"']
+
+    result['any'] += ' > 0x0'
+    result['all'] += f' == vsetvl_e{bits[data_type]}m1({vl})'
+
+    result['cachelineSize'] = 'cachelineSize()'
+    result['cachelineZero'] = 'cachelineZero((void*) {0})'
+
+    return result

src/pystencils/backends/simd_instruction_sets.py

+import os
+import platform
+from ctypes import CDLL, c_int, c_size_t, sizeof, byref
+from warnings import warn
+
+import numpy as np
+
+from pystencils.backends.x86_instruction_sets import get_vector_instruction_set_x86
+from pystencils.backends.arm_instruction_sets import get_vector_instruction_set_arm
+from pystencils.backends.ppc_instruction_sets import get_vector_instruction_set_ppc
+from pystencils.backends.riscv_instruction_sets import get_vector_instruction_set_riscv
+from pystencils.cache import memorycache
+from pystencils.typing import numpy_name_to_c
+
+
+def get_vector_instruction_set(data_type='double', instruction_set='avx'):
+    if data_type == 'float':
+        warn(f"Ambiguous input for data_type: {data_type}. For single precision please use float32. "
+             f"For more information please take numpy.dtype as a reference. This input will not be supported in future "
+             f"releases")
+        data_type = 'float64'
+
+    type_name = numpy_name_to_c(np.dtype(data_type).name)
+
+    if instruction_set in ['neon', 'sme'] or instruction_set.startswith('sve'):
+        return get_vector_instruction_set_arm(type_name, instruction_set)
+    elif instruction_set in ['vsx']:
+        return get_vector_instruction_set_ppc(type_name, instruction_set)
+    elif instruction_set in ['rvv']:
+        return get_vector_instruction_set_riscv(type_name, instruction_set)
+    else:
+        return get_vector_instruction_set_x86(type_name, instruction_set)
+
+
+@memorycache
+def get_supported_instruction_sets():
+    """List of supported instruction sets on current hardware, or None if query failed."""
+    if 'PYSTENCILS_SIMD' in os.environ:
+        return os.environ['PYSTENCILS_SIMD'].split(',')
+    if platform.system() == 'Darwin' and platform.machine() == 'arm64':
+        result = ['neon']
+        libc = CDLL('/usr/lib/libc.dylib')
+        value = c_int(0)
+        size = c_size_t(sizeof(value))
+        status = libc.sysctlbyname(b"hw.optional.arm.FEAT_SME", byref(value), byref(size), None, 0)
+        if status == 0 and value.value == 1:
+            result.insert(0, "sme")
+        return result
+    elif platform.system() == 'Windows' and platform.machine() == 'ARM64':
+        return ['neon']
+    elif platform.system() == 'Linux' and platform.machine() == 'aarch64':
+        result = ['neon']  # Neon is mandatory on 64-bit ARM
+        libc = CDLL('libc.so.6')
+        hwcap = libc.getauxval(16)  # AT_HWCAP
+        hwcap2 = libc.getauxval(26)  # AT_HWCAP2
+        if hwcap & (1 << 22):  # HWCAP_SVE
+            if hwcap2 & (1 << 1):  # HWCAP2_SVE2
+                name = 'sve2'
+            else:
+                name = 'sve'
+            length = 8 * libc.prctl(51, 0, 0, 0, 0)  # PR_SVE_GET_VL
+            if length < 0:
+                raise OSError("SVE length query failed")
+            while length >= 128:
+                result.append(f"{name}{length}")
+                length //= 2
+            result.append(name)
+        if hwcap2 & (1 << 23):  # HWCAP2_SME
+            result.insert(0, "sme")  # prepend to list so it is not automatically chosen as best instruction set
+        return result
+    elif platform.system() == 'Linux' and platform.machine().startswith('riscv'):
+        libc = CDLL('libc.so.6')
+        hwcap = libc.getauxval(16)  # AT_HWCAP
+        hwcap_isa_v = 1 << (ord('V') - ord('A'))  # COMPAT_HWCAP_ISA_V
+        return ['rvv'] if hwcap & hwcap_isa_v else []
+    elif platform.system() == 'Linux' and platform.machine().startswith('ppc64'):
+        libc = CDLL('libc.so.6')
+        hwcap = libc.getauxval(16)  # AT_HWCAP
+        return ['vsx'] if hwcap & 0x00000080 else []  # PPC_FEATURE_HAS_VSX
+    elif platform.machine() in ['x86_64', 'x86', 'AMD64', 'i386']:
+        try:
+            from cpuinfo import get_cpu_info
+        except ImportError:
+            return None
+
+        result = []
+        required_sse_flags = {'sse', 'sse2', 'ssse3', 'sse4_1', 'sse4_2'}
+        required_avx_flags = {'avx', 'avx2'}
+        required_avx512_flags = {'avx512f'}
+        possible_avx512vl_flags = {'avx512vl', 'avx10_1'}
+        flags = set(get_cpu_info()['flags'])
+        if flags.issuperset(required_sse_flags):
+            result.append("sse")
+        if flags.issuperset(required_avx_flags):
+            result.append("avx")
+        if flags.issuperset(required_avx512_flags):
+            result.append("avx512")
+        if not flags.isdisjoint(possible_avx512vl_flags):
+            result.append("avx512vl")
+        return result
+    else:
+        raise NotImplementedError('Instruction set detection for %s on %s is not implemented' %
+                                  (platform.system(), platform.machine()))
+
+
+@memorycache
+def get_cacheline_size(instruction_set):
+    """Get the size (in bytes) of a cache block that can be zeroed without memory access.
+       Usually, this is identical to the cache line size."""
+    
+    instruction_sets = get_vector_instruction_set('double', instruction_set)
+    if 'cachelineSize' not in instruction_sets:
+        return None
+    
+    import pystencils as ps
+    from pystencils.astnodes import SympyAssignment
+    import numpy as np
+    from pystencils.cpu.vectorization import CachelineSize
+    
+    arr = np.zeros((1, 1), dtype=np.float32)
+    f = ps.Field.create_from_numpy_array('f', arr, index_dimensions=0)
+    ass = [CachelineSize(), SympyAssignment(f.center, CachelineSize.symbol)]
+    ast = ps.create_kernel(ass, cpu_vectorize_info={'instruction_set': instruction_set})
+    kernel = ast.compile()
+    kernel(**{f.name: arr, CachelineSize.symbol.name: 0})
+    return int(arr[0, 0])

src/pystencils/backends/x86_instruction_sets.py

+def get_argument_string(intrinsic_id, width, function_shortcut):
+    if intrinsic_id == 'makeVecConst' or intrinsic_id == 'makeVecConstInt':
+        arg_string = f"({','.join(['{0}'] * width)})"
+    elif intrinsic_id == 'makeVec' or intrinsic_id == 'makeVecInt':
+        params = ["{" + str(i) + "}" for i in reversed(range(width))]
+        arg_string = f"({','.join(params)})"
+    elif intrinsic_id == 'makeVecBool':
+        params = [f"(({{{i}}} ? -1.0 : 0.0)" for i in reversed(range(width))]
+        arg_string = f"({','.join(params)})"
+    elif intrinsic_id == 'makeVecConstBool':
+        params = ["(({0}) ? -1.0 : 0.0)" for _ in range(width)]
+        arg_string = f"({','.join(params)})"
+    else:
+        args = function_shortcut[function_shortcut.index('[') + 1: -1]
+        arg_string = "("
+        for arg in args.split(","):
+            arg = arg.strip()
+            if not arg:
+                continue
+            if arg in ('0', '1', '2', '3', '4', '5'):
+                arg_string += "{" + arg + "},"
+            else:
+                arg_string += arg + ","
+        arg_string = arg_string[:-1] + ")"
+    return arg_string
+
+
+def get_vector_instruction_set_x86(data_type='double', instruction_set='avx'):
+    comparisons = {
+        '==': '_CMP_EQ_UQ',
+        '!=': '_CMP_NEQ_UQ',
+        '>=': '_CMP_GE_OQ',
+        '<=': '_CMP_LE_OQ',
+        '<': '_CMP_NGE_UQ',
+        '>': '_CMP_NLE_UQ',
+    }
+    base_names = {
+        '+': 'add[0, 1]',
+        '-': 'sub[0, 1]',
+        '*': 'mul[0, 1]',
+        '/': 'div[0, 1]',
+        '&': 'and[0, 1]',
+        '|': 'or[0, 1]',
+        'blendv': 'blendv[0, 1, 2]',
+
+        'sqrt': 'sqrt[0]',
+
+        'makeVecConst': 'set[]',
+        'makeVec': 'set[]',
+        'makeVecBool': 'set[]',
+        'makeVecConstBool': 'set[]',
+        'makeVecInt': 'set[]',
+        'makeVecConstInt': 'set[]',
+
+        'loadU': 'loadu[0]',
+        'loadA': 'load[0]',
+        'storeU': 'storeu[0,1]',
+        'storeA': 'store[0,1]',
+        'stream': 'stream[0,1]',
+        'maskStoreA': 'mask_store[0, 2, 1]' if instruction_set.startswith('avx512') else 'maskstore[0, 2, 1]',
+        'maskStoreU': 'mask_storeu[0, 2, 1]' if instruction_set.startswith('avx512') else 'maskstore[0, 2, 1]',
+    }
+
+    for comparison_op, constant in comparisons.items():
+        base_names[comparison_op] = f'cmp[0, 1, {constant}]'
+
+    headers = {
+        'avx512': ['<immintrin.h>'],
+        'avx512vl': ['<immintrin.h>'],
+        'avx': ['<immintrin.h>'],
+        'sse': ['<immintrin.h>', '<xmmintrin.h>', '<emmintrin.h>', '<pmmintrin.h>',
+                '<tmmintrin.h>', '<smmintrin.h>', '<nmmintrin.h>']
+    }
+
+    suffix = {
+        'double': 'pd',
+        'float': 'ps',
+        'int': 'epi32'
+    }
+    prefix = {
+        'sse': '_mm',
+        'avx': '_mm256',
+        'avx512vl': '_mm256',
+        'avx512': '_mm512',
+    }
+
+    width = {
+        ("double", "sse"): 2,
+        ("float", "sse"): 4,
+        ("int", "sse"): 4,
+        ("double", "avx"): 4,
+        ("float", "avx"): 8,
+        ("int", "avx"): 8,
+        ("double", "avx512vl"): 4,
+        ("float", "avx512vl"): 8,
+        ("int", "avx512vl"): 8,
+        ("double", "avx512"): 8,
+        ("float", "avx512"): 16,
+        ("int", "avx512"): 16,
+    }
+    result = {
+        'width': width[(data_type, instruction_set)],
+        'intwidth': width[('int', instruction_set)],
+        'bytes': 4 * width[("float", instruction_set)]
+    }
+    pre = prefix[instruction_set]
+    for intrinsic_id, function_shortcut in base_names.items():
+        function_shortcut = function_shortcut.strip()
+        name = function_shortcut[:function_shortcut.index('[')]
+
+        if 'Int' in intrinsic_id:
+            suf = suffix['int']
+            arg_string = get_argument_string(intrinsic_id, result['intwidth'], function_shortcut)
+        else:
+            suf = suffix[data_type]
+            arg_string = get_argument_string(intrinsic_id, result['width'], function_shortcut)
+
+        mask_suffix = '_mask' if instruction_set.startswith('avx512') and intrinsic_id in comparisons.keys() else ''
+        result[intrinsic_id] = pre + "_" + name + "_" + suf + mask_suffix + arg_string
+
+    bit_width = result['width'] * (64 if data_type == 'double' else 32)
+    result['double'] = f"__m{bit_width}d"
+    result['float'] = f"__m{bit_width}"
+    result['int'] = f"__m{bit_width}i"
+    result['bool'] = result[data_type]
+
+    result['headers'] = headers[instruction_set]
+    result['any'] = f"{pre}_movemask_{suf}({{0}}) > 0"
+    result['all'] = f"{pre}_movemask_{suf}({{0}}) == {hex(2**result['width']-1)}"
+
+    setsuf = "x" if bit_width < 512 and bit_width // result['width'] == 64 else ""
+
+    if instruction_set.startswith('avx512'):
+        size = result['width']
+        masksize = max(size, 8)
+        result['&'] = f'_kand_mask{masksize}({{0}}, {{1}})'
+        result['|'] = f'_kor_mask{masksize}({{0}}, {{1}})'
+        result['any'] = f'!_ktestz_mask{masksize}_u8({{0}}, {{0}})'
+        result['all'] = f'_kortestc_mask{masksize}_u8({{0}}, {{0}})'
+        result['blendv'] = f'{pre}_mask_blend_{suf}({{2}}, {{0}}, {{1}})'
+        result['rsqrt'] = f"{pre}_rsqrt14_{suf}({{0}})"
+        result['bool'] = f"__mmask{masksize}"
+
+        params = " | ".join(["({{{i}}} ? {power} : 0)".format(i=i, power=2 ** i) for i in range(8)])
+        result['makeVecBool'] = f"__mmask8(({params}) )"
+        params = " | ".join(["({{0}} ? {power} : 0)".format(power=2 ** i) for i in range(8)])
+        result['makeVecConstBool'] = f"__mmask8(({params}) )"
+
+        vindex = f'{pre}_set_epi{bit_width//size}{setsuf}(' + \
+                 ', '.join([str(i) for i in range(result['width'])][::-1]) + ')'
+        vindex = f'{pre}_mullo_epi{bit_width//size}({vindex}, {pre}_set1_epi{bit_width//size}{setsuf}({{0}}))'
+        scale = bit_width // size // 8
+        result['storeS'] = f'{pre}_i{bit_width//size}scatter_{suf}({{0}}, ' + vindex.format("{2}") + \
+                           f', {{1}}, {scale})'
+        result['maskStoreS'] = f'{pre}_mask_i{bit_width//size}scatter_{suf}({{0}}, {{3}}, ' + vindex.format("{2}") + \
+                               f', {{1}}, {scale})'
+        if bit_width == 512:
+            result['loadS'] = f'{pre}_i{bit_width//size}gather_{suf}(' + vindex.format("{1}") + f', {{0}}, {scale})'
+        else:
+            result['loadS'] = f'{pre}_i{bit_width//size}gather_{suf}({{0}}, ' + vindex.format("{1}") + f', {scale})'
+
+    # abs intrinsic exists in 512 bits, but expands to a sequence. We generate that same sequence for 128 and 256 bits
+    if instruction_set == 'avx512':
+        result['abs'] = f"{pre}_abs_{suf}({{0}})"
+    else:
+        result['abs'] = f"{pre}_castsi{bit_width}_{suf}({pre}_and_si{bit_width}(" + \
+                        f"{pre}_set1_epi{bit_width // result['width']}{setsuf}(0x7" + \
+                        'f' * (bit_width // result['width'] // 4 - 1) + "), " + \
+                        f"{pre}_cast{suf}_si{bit_width}({{0}})))"
+
+    if instruction_set == 'avx' and data_type == 'float':
+        result['rsqrt'] = f"{pre}_rsqrt_{suf}({{0}})"
+
+    result['+int'] = f"{pre}_add_{suffix['int']}({{0}}, {{1}})"
+
+    result['streamFence'] = '_mm_mfence()'
+
+    return result

src/pystencils/bit_masks.py

+import sympy as sp
+# from pystencils.typing import get_type_of_expression
+
+
+# noinspection PyPep8Naming
+class flag_cond(sp.Function):
+    """Evaluates a flag condition on a bit mask, and returns the value of one of two expressions,
+    depending on whether the flag is set. 
+
+    Three argument version:
+    ```
+        flag_cond(flag_bit, mask, expr) = expr if (flag_bit is set in mask) else 0
+    ```
+
+    Four argument version:
+    ```
+        flag_cond(flag_bit, mask, expr_then, expr_else) = expr_then if (flag_bit is set in mask) else expr_else
+    ```
+    """
+
+    nargs = (3, 4)
+
+    def __new__(cls, flag_bit, mask_expression, *expressions):
+
+        # TODO Jan reintroduce checking
+        # flag_dtype = get_type_of_expression(flag_bit)
+        # if not flag_dtype.is_int():
+        #     raise ValueError('Argument flag_bit must be of integer type.')
+        #
+        # mask_dtype = get_type_of_expression(mask_expression)
+        # if not mask_dtype.is_int():
+        #     raise ValueError('Argument mask_expression must be of integer type.')
+
+        return super().__new__(cls, flag_bit, mask_expression, *expressions)
+
+    def to_c(self, print_func):
+        flag_bit = self.args[0]
+        mask = self.args[1]
+
+        then_expression = self.args[2]
+
+        flag_bit_code = print_func(flag_bit)
+        mask_code = print_func(mask)
+        then_code = print_func(then_expression)
+
+        code = f"(({mask_code}) >> ({flag_bit_code}) & 1) * ({then_code})"
+
+        if len(self.args) > 3:
+            else_expression = self.args[3]
+            else_code = print_func(else_expression)
+            code += f" + (({mask_code}) >> ({flag_bit_code}) ^ 1) * ({else_code})"
+
+        return code

pystencils/boundaries/boundaryconditions.py → src/pystencils/boundaries/boundaryconditions.py

 from typing import Any, List, Tuple
 
-from pystencils import Assignment
+from pystencils.astnodes import SympyAssignment
 from pystencils.boundaries.boundaryhandling import BoundaryOffsetInfo
-from pystencils.data_types import create_type
+from pystencils.typing import create_type
 
 
 class Boundary:
@@ -14,7 +14,7 @@ class Boundary:
     def __init__(self, name=None):
         self._name = name
 
-    def __call__(self, field, direction_symbol, index_field) -> List[Assignment]:
+    def __call__(self, field, direction_symbol, index_field) -> List[SympyAssignment]:
         """Defines the boundary behavior and must therefore be implemented by all boundaries.
 
         Here the boundary is defined as a list of sympy assignments, from which a boundary kernel is generated.
@@ -63,20 +63,20 @@ class Neumann(Boundary):
 
         neighbor = BoundaryOffsetInfo.offset_from_dir(direction_symbol, field.spatial_dimensions)
         if field.index_dimensions == 0:
-            return [Assignment(field.center, field[neighbor])]
+            return [SympyAssignment(field.center, field[neighbor])]
         else:
             from itertools import product
             if not field.has_fixed_index_shape:
                 raise NotImplementedError("Neumann boundary works only for fields with fixed index shape")
             index_iter = product(*(range(i) for i in field.index_shape))
-            return [Assignment(field(*idx), field[neighbor](*idx)) for idx in index_iter]
+            return [SympyAssignment(field(*idx), field[neighbor](*idx)) for idx in index_iter]
 
     def __hash__(self):
         # All boundaries of these class behave equal -> should also be equal
         return hash("Neumann")
 
     def __eq__(self, other):
-        return type(other) == Neumann
+        return type(other) is Neumann
 
 
 class Dirichlet(Boundary):
@@ -84,7 +84,7 @@ class Dirichlet(Boundary):
     inner_or_boundary = False
     single_link = True
 
-    def __init__(self, value, name="Dirchlet"):
+    def __init__(self, value, name=None):
         super().__init__(name)
         self._value = value
 
@@ -103,11 +103,11 @@ class Dirichlet(Boundary):
     def __call__(self, field, direction_symbol, index_field, **kwargs):
 
         if field.index_dimensions == 0:
-            return [Assignment(field, index_field("value") if self.additional_data else self._value)]
+            return [SympyAssignment(field.center, index_field("value") if self.additional_data else self._value)]
         elif field.index_dimensions == 1:
             assert not self.additional_data
             if not field.has_fixed_index_shape:
                 raise NotImplementedError("Field needs fixed index shape")
             assert len(self._value) == field.index_shape[0], "Dirichlet value does not match index shape of field"
-            return [Assignment(field(i), self._value[i]) for i in range(field.index_shape[0])]
+            return [SympyAssignment(field(i), self._value[i]) for i in range(field.index_shape[0])]
         raise NotImplementedError("Dirichlet boundary not implemented for fields with more than one index dimension")

pystencils/boundaries/boundaryhandling.py → src/pystencils/boundaries/boundaryhandling.py

+from functools import lru_cache
+
 import numpy as np
 import sympy as sp
 
-from pystencils import create_indexed_kernel
-from pystencils.assignment import Assignment
+from pystencils import create_kernel, CreateKernelConfig, Target
+from pystencils.astnodes import SympyAssignment
 from pystencils.backends.cbackend import CustomCodeNode
 from pystencils.boundaries.createindexlist import (
     create_boundary_index_array, numpy_data_type_for_boundary_object)
-from pystencils.cache import memorycache
-from pystencils.data_types import TypedSymbol, create_type
+from pystencils.typing import TypedSymbol, create_type
+from pystencils.gpu.gpu_array_handler import GPUArrayHandler
 from pystencils.field import Field
-from pystencils.kernelparameters import FieldPointerSymbol
+from pystencils.typing.typed_sympy import FieldPointerSymbol
+
+try:
+    # noinspection PyPep8Naming
+    import waLBerla as wlb
+    if wlb.cpp_available:
+        from pystencils.datahandling.parallel_datahandling import ParallelDataHandling
+        import cupy.cuda.runtime
+    else:
+        ParallelDataHandling = None
+except ImportError:
+    ParallelDataHandling = None
 
 DEFAULT_FLAG_TYPE = np.uint32
 
@@ -22,11 +35,11 @@ class FlagInterface:
         >>> dh = create_data_handling((4, 5))
         >>> fi = FlagInterface(dh, 'flag_field', np.uint8)
         >>> assert dh.has_data('flag_field')
-        >>> fi.reserve_next_flag()
+        >>> int(fi.reserve_next_flag())
         2
-        >>> fi.reserve_flag(4)
+        >>> int(fi.reserve_flag(4))
         4
-        >>> fi.reserve_next_flag()
+        >>> int(fi.reserve_next_flag())
         8
     """
 
@@ -55,13 +68,13 @@ class FlagInterface:
                 self._used_flags.add(flag)
                 assert self._is_power_of_2(flag)
                 return flag
-        raise ValueError("All available {} flags are reserved".format(self.max_bits))
+        raise ValueError(f"All available {self.max_bits} flags are reserved")
 
     def reserve_flag(self, flag):
         assert self._is_power_of_2(flag)
         flag = self.dtype(flag)
         if flag in self._used_flags:
-            raise ValueError("The flag {flag} is already reserved".format(flag=flag))
+            raise ValueError(f"The flag {flag} is already reserved")
         self._used_flags.add(flag)
         return flag
 
@@ -73,7 +86,7 @@ class FlagInterface:
 class BoundaryHandling:
 
     def __init__(self, data_handling, field_name, stencil, name="boundary_handling", flag_interface=None,
-                 target='cpu', openmp=True):
+                 target: Target = Target.CPU, openmp=True):
         assert data_handling.has_data(field_name)
         assert data_handling.dim == len(stencil[0]), "Dimension of stencil and data handling do not match"
         self._data_handling = data_handling
@@ -87,8 +100,33 @@ class BoundaryHandling:
         fi = flag_interface
         self.flag_interface = fi if fi is not None else FlagInterface(data_handling, name + "Flags")
 
-        gpu = self._target == 'gpu'
-        data_handling.add_custom_class(self._index_array_name, self.IndexFieldBlockData, cpu=True, gpu=gpu)
+        if ParallelDataHandling and isinstance(self.data_handling, ParallelDataHandling):
+            array_handler = GPUArrayHandler(cupy.cuda.runtime.getDevice())
+        else:
+            array_handler = self.data_handling.array_handler
+
+        def to_cpu(gpu_version, cpu_version):
+            gpu_version = gpu_version.boundary_object_to_index_list
+            cpu_version = cpu_version.boundary_object_to_index_list
+            for obj, cpu_arr in cpu_version.items():
+                array_handler.download(gpu_version[obj], cpu_arr)
+
+        def to_gpu(gpu_version, cpu_version):
+            gpu_version = gpu_version.boundary_object_to_index_list
+            cpu_version = cpu_version.boundary_object_to_index_list
+
+            for obj, cpu_arr in cpu_version.items():
+                if obj not in gpu_version or gpu_version[obj].shape != cpu_arr.shape:
+                    gpu_version[obj] = array_handler.empty(cpu_arr.shape, cpu_arr.dtype)
+                    array_handler.upload(gpu_version[obj], cpu_arr)
+                else:
+                    array_handler.upload(gpu_version[obj], cpu_arr)
+
+        class_ = self.IndexFieldBlockData
+        class_.to_cpu = to_cpu
+        class_.to_gpu = to_gpu
+        gpu = self._target in data_handling._GPU_LIKE_TARGETS
+        data_handling.add_custom_class(self._index_array_name, class_, cpu=True, gpu=gpu)
 
     @property
     def data_handling(self):
@@ -204,7 +242,7 @@ class BoundaryHandling:
         if self._dirty:
             self.prepare()
 
-        for b in self._data_handling.iterate(gpu=self._target == 'gpu'):
+        for b in self._data_handling.iterate(gpu=self._target in self._data_handling._GPU_LIKE_TARGETS):
             for b_obj, idx_arr in b[self._index_array_name].boundary_object_to_index_list.items():
                 kwargs[self._field_name] = b[self._field_name]
                 kwargs['indexField'] = idx_arr
@@ -219,7 +257,7 @@ class BoundaryHandling:
         if self._dirty:
             self.prepare()
 
-        for b in self._data_handling.iterate(gpu=self._target == 'gpu'):
+        for b in self._data_handling.iterate(gpu=self._target in self._data_handling._GPU_LIKE_TARGETS):
             for b_obj, idx_arr in b[self._index_array_name].boundary_object_to_index_list.items():
                 arguments = kwargs.copy()
                 arguments[self._field_name] = b[self._field_name]
@@ -236,11 +274,13 @@ class BoundaryHandling:
         """
         Writes a VTK field where each cell with the given boundary is marked with 1, other cells are 0
         This can be used to display the simulation geometry in Paraview
-        :param file_name: vtk filename
-        :param boundaries: boundary object, or special string 'domain' for domain cells or special string 'all' for all
-                         boundary conditions.
-                         can also  be a sequence, to write multiple boundaries to VTK file
-        :param ghost_layers: number of ghost layers to write, or True for all, False for none
+
+        Params:
+            file_name: vtk filename
+            boundaries: boundary object, or special string 'domain' for domain cells or special string 'all' for all
+                      boundary conditions.
+                      can also  be a sequence, to write multiple boundaries to VTK file
+            ghost_layers: number of ghost layers to write, or True for all, False for none
         """
         if boundaries == 'all':
             boundaries = list(self._boundary_object_to_boundary_info.keys()) + ['domain']
@@ -275,7 +315,7 @@ class BoundaryHandling:
 
     def _create_boundary_kernel(self, symbolic_field, symbolic_index_field, boundary_obj):
         return create_boundary_kernel(symbolic_field, symbolic_index_field, self.stencil, boundary_obj,
-                                      target=self._target, openmp=self._openmp)
+                                      target=self._target, cpu_openmp=self._openmp)
 
     def _create_index_fields(self):
         dh = self._data_handling
@@ -302,7 +342,7 @@ class BoundaryHandling:
     def _boundary_data_initialization(self, boundary_obj, boundary_data_setter, **kwargs):
         if boundary_obj.additional_data_init_callback:
             boundary_obj.additional_data_init_callback(boundary_data_setter, **kwargs)
-        if self._target == 'gpu':
+        if self._target in self._data_handling._GPU_LIKE_TARGETS:
             self._data_handling.to_gpu(self._index_array_name)
 
     class BoundaryInfo(object):
@@ -312,7 +352,7 @@ class BoundaryHandling:
             self.kernel = kernel
 
     class IndexFieldBlockData:
-        def __init__(self, *_1, **_2):
+        def __init__(self, *args, **kwargs):
             self.boundary_object_to_index_list = {}
             self.boundary_object_to_data_setter = {}
 
@@ -320,24 +360,6 @@ class BoundaryHandling:
             self.boundary_object_to_index_list.clear()
             self.boundary_object_to_data_setter.clear()
 
-        @staticmethod
-        def to_cpu(gpu_version, cpu_version):
-            gpu_version = gpu_version.boundary_object_to_index_list
-            cpu_version = cpu_version.boundary_object_to_index_list
-            for obj, cpu_arr in cpu_version.items():
-                gpu_version[obj].get(cpu_arr)
-
-        @staticmethod
-        def to_gpu(gpu_version, cpu_version):
-            from pycuda import gpuarray
-            gpu_version = gpu_version.boundary_object_to_index_list
-            cpu_version = cpu_version.boundary_object_to_index_list
-            for obj, cpu_arr in cpu_version.items():
-                if obj not in gpu_version or gpu_version[obj].shape != cpu_arr.shape:
-                    gpu_version[obj] = gpuarray.to_gpu(cpu_arr)
-                else:
-                    gpu_version[obj].set(cpu_arr)
-
 
 class BoundaryDataSetter:
 
@@ -359,26 +381,26 @@ class BoundaryDataSetter:
         assert coord < self.dim
         return self.index_array[self.coord_map[coord]] + self.offset[coord] - self.ghost_layers + 0.5
 
-    @memorycache()
+    @lru_cache()
     def link_offsets(self):
         return self.stencil[self.index_array['dir']]
 
-    @memorycache()
+    @lru_cache()
     def link_positions(self, coord):
         return self.non_boundary_cell_positions(coord) + 0.5 * self.link_offsets()[:, coord]
 
-    @memorycache()
+    @lru_cache()
     def boundary_cell_positions(self, coord):
         return self.non_boundary_cell_positions(coord) + self.link_offsets()[:, coord]
 
     def __setitem__(self, key, value):
         if key not in self.boundary_data_names:
-            raise KeyError("Invalid boundary data name %s. Allowed are %s" % (key, self.boundary_data_names))
+            raise KeyError(f"Invalid boundary data name {key}. Allowed are {self.boundary_data_names}")
         self.index_array[key] = value
 
     def __getitem__(self, item):
         if item not in self.boundary_data_names:
-            raise KeyError("Invalid boundary data name %s. Allowed are %s" % (item, self.boundary_data_names))
+            raise KeyError(f"Invalid boundary data name {item}. Allowed are {self.boundary_data_names}")
         return self.index_array[item]
 
 
@@ -404,29 +426,30 @@ class BoundaryOffsetInfo(CustomCodeNode):
         code = "\n"
         for i in range(dim):
             offset_str = ", ".join([str(d[i]) for d in stencil])
-            code += "const int64_t %s [] = { %s };\n" % (offset_sym[i].name, offset_str)
+            code += "const int32_t %s [] = { %s };\n" % (offset_sym[i].name, offset_str)
 
         inv_dirs = []
         for direction in stencil:
             inverse_dir = tuple([-i for i in direction])
             inv_dirs.append(str(stencil.index(inverse_dir)))
 
-        code += "const int %s [] = { %s };\n" % (self.INV_DIR_SYMBOL.name, ", ".join(inv_dirs))
+        code += "const int32_t %s [] = { %s };\n" % (self.INV_DIR_SYMBOL.name, ", ".join(inv_dirs))
         offset_symbols = BoundaryOffsetInfo._offset_symbols(dim)
         super(BoundaryOffsetInfo, self).__init__(code, symbols_read=set(),
                                                  symbols_defined=set(offset_symbols + [self.INV_DIR_SYMBOL]))
 
     @staticmethod
     def _offset_symbols(dim):
-        return [TypedSymbol("c%s" % (d,), create_type(np.int64)) for d in ['x', 'y', 'z'][:dim]]
+        return [TypedSymbol(f"c{d}", create_type(np.int32)) for d in ['x', 'y', 'z'][:dim]]
 
-    INV_DIR_SYMBOL = TypedSymbol("invdir", "int")
+    INV_DIR_SYMBOL = TypedSymbol("invdir", np.int32)
 
 
-def create_boundary_kernel(field, index_field, stencil, boundary_functor, target='cpu', openmp=True):
+def create_boundary_kernel(field, index_field, stencil, boundary_functor, target=Target.CPU, **kernel_creation_args):
     elements = [BoundaryOffsetInfo(stencil)]
-    index_arr_dtype = index_field.dtype.numpy_dtype
-    dir_symbol = TypedSymbol("dir", index_arr_dtype.fields['dir'][0])
-    elements += [Assignment(dir_symbol, index_field[0]('dir'))]
+    dir_symbol = TypedSymbol("dir", np.int32)
+    elements += [SympyAssignment(dir_symbol, index_field[0]('dir'))]
     elements += boundary_functor(field, direction_symbol=dir_symbol, index_field=index_field)
-    return create_indexed_kernel(elements, [index_field], target=target, cpu_openmp=openmp)
+    config = CreateKernelConfig(index_fields=[index_field], target=target, skip_independence_check=True,
+                                **kernel_creation_args)
+    return create_kernel(elements, config=config)

pystencils/boundaries/createindexlist.py → src/pystencils/boundaries/createindexlist.py

-import itertools
 import warnings
 
 import numpy as np
 
+
 try:
-    # Try to import right away - assume compiled code is available
-    # compile with: python setup.py build_ext --inplace --use-cython
-    from pystencils.boundaries.createindexlistcython import create_boundary_neighbor_index_list_2d, \
-        create_boundary_neighbor_index_list_3d, create_boundary_cell_index_list_2d, create_boundary_cell_index_list_3d
+    import pyximport
 
+    pyximport.install(language_level=3)
     cython_funcs_available = True
 except ImportError:
-    try:
-        # If not, try development mode and import via pyximport
-        import pyximport
-
-        pyximport.install(language_level=3)
-        cython_funcs_available = True
-    except ImportError:
-        cython_funcs_available = False
-    if cython_funcs_available:
-        from pystencils.boundaries.createindexlistcython import create_boundary_neighbor_index_list_2d, \
-            create_boundary_neighbor_index_list_3d, create_boundary_cell_index_list_2d, \
-            create_boundary_cell_index_list_3d
+    cython_funcs_available = False
+
+if cython_funcs_available:
+    from pystencils.boundaries.createindexlistcython import (
+        create_boundary_neighbor_index_list_2d,
+        create_boundary_neighbor_index_list_3d,
+        create_boundary_cell_index_list_2d,
+        create_boundary_cell_index_list_3d,
+    )
 
 boundary_index_array_coordinate_names = ["x", "y", "z"]
 direction_member_name = "dir"
+default_index_array_dtype = np.int32
 
 
 def numpy_data_type_for_boundary_object(boundary_object, dim):
     coordinate_names = boundary_index_array_coordinate_names[:dim]
-    return np.dtype([(name, np.int32) for name in coordinate_names]
-                    + [(direction_member_name, np.int32)]
-                    + [(i[0], i[1].numpy_dtype) for i in boundary_object.additional_data], align=True)
-
-
-def _create_boundary_neighbor_index_list_python(flag_field_arr, nr_of_ghost_layers, boundary_mask,
-                                                fluid_mask, stencil, single_link):
-    coordinate_names = boundary_index_array_coordinate_names[:len(flag_field_arr.shape)]
-    index_arr_dtype = np.dtype([(name, np.int32) for name in coordinate_names] + [(direction_member_name, np.int32)])
-
-    result = []
-    gl = nr_of_ghost_layers
-    for cell in itertools.product(*reversed([range(gl, i - gl) for i in flag_field_arr.shape])):
-        cell = cell[::-1]
-        if not flag_field_arr[cell] & fluid_mask:
-            continue
+    return np.dtype(
+        [(name, default_index_array_dtype) for name in coordinate_names]
+        + [(direction_member_name, default_index_array_dtype)]
+        + [(i[0], i[1].numpy_dtype) for i in boundary_object.additional_data],
+        align=True,
+    )
+
+
+def _create_index_list_python(
+    flag_field_arr,
+    boundary_mask,
+    fluid_mask,
+    stencil,
+    single_link,
+    inner_or_boundary=False,
+    nr_of_ghost_layers=None,
+):
+    if inner_or_boundary and nr_of_ghost_layers is None:
+        raise ValueError(
+            "If inner_or_boundary is set True the number of ghost layers "
+            "around the inner domain has to be specified"
+        )
+
+    if nr_of_ghost_layers is None:
+        nr_of_ghost_layers = 0
+
+    coordinate_names = boundary_index_array_coordinate_names[
+        : len(flag_field_arr.shape)
+    ]
+    index_arr_dtype = np.dtype(
+        [(name, default_index_array_dtype) for name in coordinate_names]
+        + [(direction_member_name, default_index_array_dtype)]
+    )
+
+    # boundary cells are extracted via np.where. To ensure continous memory access in the compute kernel these cells
+    # have to be sorted.
+    boundary_cells = np.transpose(np.nonzero(flag_field_arr == boundary_mask))
+    for i in range(len(flag_field_arr.shape)):
+        boundary_cells = boundary_cells[boundary_cells[:, i].argsort(kind="mergesort")]
+
+    # First a set is created to save all fluid cells which are near boundary
+    fluid_cells = set()
+    for cell in boundary_cells:
+        cell = tuple(cell)
         for dir_idx, direction in enumerate(stencil):
-            neighbor_cell = tuple([cell_i + dir_i for cell_i, dir_i in zip(cell, direction)])
-            if flag_field_arr[neighbor_cell] & boundary_mask:
-                result.append(cell + (dir_idx,))
-                if single_link:
-                    continue
-
-    return np.array(result, dtype=index_arr_dtype)
+            neighbor_cell = tuple(
+                [cell_i + dir_i for cell_i, dir_i in zip(cell, direction)]
+            )
+            # prevent out ouf bounds access. If boundary cell is at the border, some stencil directions would be out.
+            if any(
+                not 0 + nr_of_ghost_layers <= e < upper - nr_of_ghost_layers
+                for e, upper in zip(neighbor_cell, flag_field_arr.shape)
+            ):
+                continue
+            if flag_field_arr[neighbor_cell] & fluid_mask:
+                fluid_cells.add(neighbor_cell)
 
+    # then this is set is transformed to a list to make it sortable. This ensures continoous memory access later.
+    fluid_cells = list(fluid_cells)
+    if len(flag_field_arr.shape) == 3:
+        fluid_cells.sort(key=lambda tup: (tup[-1], tup[-2], tup[0]))
+    else:
+        fluid_cells.sort(key=lambda tup: (tup[-1], tup[0]))
 
-def _create_boundary_cell_index_list_python(flag_field_arr, boundary_mask,
-                                            fluid_mask, stencil, single_link):
-    coordinate_names = boundary_index_array_coordinate_names[:len(flag_field_arr.shape)]
-    index_arr_dtype = np.dtype([(name, np.int32) for name in coordinate_names] + [(direction_member_name, np.int32)])
+    cells_to_iterate = fluid_cells if inner_or_boundary else boundary_cells
+    checkmask = boundary_mask if inner_or_boundary else fluid_mask
 
     result = []
-    for cell in itertools.product(*reversed([range(0, i) for i in flag_field_arr.shape])):
-        cell = cell[::-1]
-        if not flag_field_arr[cell] & boundary_mask:
-            continue
+    for cell in cells_to_iterate:
+        cell = tuple(cell)
+        sum_cells = np.zeros(len(cell))
         for dir_idx, direction in enumerate(stencil):
-            neighbor_cell = tuple([cell_i + dir_i for cell_i, dir_i in zip(cell, direction)])
-            if any(not 0 <= e < upper for e, upper in zip(neighbor_cell, flag_field_arr.shape)):
+            neighbor_cell = tuple(
+                [cell_i + dir_i for cell_i, dir_i in zip(cell, direction)]
+            )
+            # prevent out ouf bounds access. If boundary cell is at the border, some stencil directions would be out.
+            if any(
+                not 0 <= e < upper
+                for e, upper in zip(neighbor_cell, flag_field_arr.shape)
+            ):
                 continue
-            if flag_field_arr[neighbor_cell] & fluid_mask:
-                result.append(cell + (dir_idx,))
+            if flag_field_arr[neighbor_cell] & checkmask:
                 if single_link:
-                    break
+                    sum_cells += np.array(direction)
+                else:
+                    result.append(tuple(cell) + (dir_idx,))
+
+        # the discrete normal direction is the one which gives the maximum inner product to the stencil direction
+        if single_link and any(sum_cells != 0):
+            idx = np.argmax(np.inner(sum_cells, stencil))
+            result.append(tuple(cell) + (idx,))
 
     return np.array(result, dtype=index_arr_dtype)
 
 
-def create_boundary_index_list(flag_field, stencil, boundary_mask, fluid_mask,
-                               nr_of_ghost_layers=1, inner_or_boundary=True, single_link=False):
+def create_boundary_index_list(
+    flag_field,
+    stencil,
+    boundary_mask,
+    fluid_mask,
+    nr_of_ghost_layers=1,
+    inner_or_boundary=True,
+    single_link=False,
+):
     """Creates a numpy array storing links (connections) between domain cells and boundary cells.
 
     Args:
@@ -91,15 +141,25 @@ def create_boundary_index_list(flag_field, stencil, boundary_mask, fluid_mask,
         nr_of_ghost_layers: only relevant if neighbors is True
         inner_or_boundary: if true, the result contains the cell coordinates of the domain cells -
                     if false the boundary cells are listed
-        single_link: if true only the first link is reported from this cell
+        single_link: if true only the link in normal direction to this cell is reported
 
     """
     dim = len(flag_field.shape)
     coordinate_names = boundary_index_array_coordinate_names[:dim]
-    index_arr_dtype = np.dtype([(name, np.int32) for name in coordinate_names] + [(direction_member_name, np.int32)])
-
-    stencil = np.array(stencil, dtype=np.int32)
-    args = (flag_field, nr_of_ghost_layers, boundary_mask, fluid_mask, stencil, single_link)
+    index_arr_dtype = np.dtype(
+        [(name, default_index_array_dtype) for name in coordinate_names]
+        + [(direction_member_name, default_index_array_dtype)]
+    )
+
+    stencil = np.array(stencil, dtype=default_index_array_dtype)
+    args = (
+        flag_field,
+        nr_of_ghost_layers,
+        boundary_mask,
+        fluid_mask,
+        stencil,
+        single_link,
+    )
     args_no_gl = (flag_field, boundary_mask, fluid_mask, stencil, single_link)
 
     if cython_funcs_available:
@@ -118,24 +178,42 @@ def create_boundary_index_list(flag_field, stencil, boundary_mask, fluid_mask,
         return np.array(idx_list, dtype=index_arr_dtype)
     else:
         if flag_field.size > 1e6:
-            warnings.warn("Boundary setup may take very long! Consider installing cython to speed it up")
-        if inner_or_boundary:
-            return _create_boundary_neighbor_index_list_python(*args)
-        else:
-            return _create_boundary_cell_index_list_python(*args_no_gl)
-
-
-def create_boundary_index_array(flag_field, stencil, boundary_mask, fluid_mask, boundary_object,
-                                nr_of_ghost_layers=1, inner_or_boundary=True, single_link=False):
-    idx_array = create_boundary_index_list(flag_field, stencil, boundary_mask, fluid_mask,
-                                           nr_of_ghost_layers, inner_or_boundary, single_link)
+            warnings.warn(
+                "Boundary setup may take very long! Consider installing cython to speed it up"
+            )
+        return _create_index_list_python(
+            *args_no_gl,
+            inner_or_boundary=inner_or_boundary,
+            nr_of_ghost_layers=nr_of_ghost_layers,
+        )
+
+
+def create_boundary_index_array(
+    flag_field,
+    stencil,
+    boundary_mask,
+    fluid_mask,
+    boundary_object,
+    nr_of_ghost_layers=1,
+    inner_or_boundary=True,
+    single_link=False,
+):
+    idx_array = create_boundary_index_list(
+        flag_field,
+        stencil,
+        boundary_mask,
+        fluid_mask,
+        nr_of_ghost_layers,
+        inner_or_boundary,
+        single_link,
+    )
     dim = len(flag_field.shape)
 
     if boundary_object.additional_data:
         coordinate_names = boundary_index_array_coordinate_names[:dim]
         index_arr_dtype = numpy_data_type_for_boundary_object(boundary_object, dim)
         extended_idx_field = np.empty(len(idx_array), dtype=index_arr_dtype)
-        for prop in coordinate_names + ['dir']:
+        for prop in coordinate_names + ["dir"]:
             extended_idx_field[prop] = idx_array[prop]
 
         idx_array = extended_idx_field

pystencils/boundaries/createindexlistcython.pyx → src/pystencils/boundaries/createindexlistcython.pyx

-# distutils: language=c
-# Workaround for cython bug
-# see https://stackoverflow.com/questions/8024805/cython-compiled-c-extension-importerror-dynamic-module-does-not-define-init-fu
-WORKAROUND = "Something"
+# cython: language_level=3str
 
 import cython
 
@@ -22,20 +19,37 @@ def create_boundary_neighbor_index_list_2d(object[IntegerType, ndim=2] flag_fiel
     cdef int xs, ys, x, y
     cdef int dirIdx, num_directions, dx, dy
 
+    cdef int sum_x, sum_y
+    cdef float dot, maxn
+    cdef int calculated_idx
+
     xs, ys = flag_field.shape
     boundary_index_list = []
     num_directions = stencil.shape[0]
 
     for y in range(nr_of_ghost_layers, ys - nr_of_ghost_layers):
         for x in range(nr_of_ghost_layers, xs - nr_of_ghost_layers):
+            sum_x = 0; sum_y = 0;
             if flag_field[x, y] & fluid_mask:
                 for dirIdx in range(num_directions):
-                    dx = stencil[dirIdx,0]
-                    dy = stencil[dirIdx,1]
+                    dx = stencil[dirIdx,0]; dy = stencil[dirIdx,1]
                     if flag_field[x + dx, y + dy] & boundary_mask:
-                        boundary_index_list.append((x,y, dirIdx))
                         if single_link:
-                            break
+                            sum_x += dx; sum_y += dy;
+                        else:
+                            boundary_index_list.append((x, y, dirIdx))
+
+            dot = 0; maxn = 0; calculated_idx = 0
+            if single_link and (sum_x != 0 or sum_y != 0):
+                for dirIdx in range(num_directions):
+                    dx = stencil[dirIdx, 0]; dy = stencil[dirIdx, 1];
+
+                    dot = dx * sum_x + dy * sum_y
+                    if dot > maxn:
+                        maxn = dot
+                        calculated_idx = dirIdx
+
+                boundary_index_list.append((x, y, calculated_idx))
     return boundary_index_list
 
 
@@ -47,6 +61,10 @@ def create_boundary_neighbor_index_list_3d(object[IntegerType, ndim=3] flag_fiel
     cdef int xs, ys, zs, x, y, z
     cdef int dirIdx, num_directions, dx, dy, dz
 
+    cdef int sum_x, sum_y, sum_z
+    cdef float dot, maxn
+    cdef int calculated_idx
+
     xs, ys, zs = flag_field.shape
     boundary_index_list = []
     num_directions = stencil.shape[0]
@@ -54,15 +72,27 @@ def create_boundary_neighbor_index_list_3d(object[IntegerType, ndim=3] flag_fiel
     for z in range(nr_of_ghost_layers, zs - nr_of_ghost_layers):
         for y in range(nr_of_ghost_layers, ys - nr_of_ghost_layers):
             for x in range(nr_of_ghost_layers, xs - nr_of_ghost_layers):
+                sum_x = 0; sum_y = 0; sum_z = 0
                 if flag_field[x, y, z] & fluid_mask:
                     for dirIdx in range(num_directions):
-                        dx = stencil[dirIdx,0]
-                        dy = stencil[dirIdx,1]
-                        dz = stencil[dirIdx,2]
+                        dx = stencil[dirIdx,0]; dy = stencil[dirIdx,1]; dz = stencil[dirIdx,2]
                         if flag_field[x + dx, y + dy, z + dz] & boundary_mask:
-                            boundary_index_list.append((x,y,z, dirIdx))
                             if single_link:
-                                break
+                                sum_x += dx; sum_y += dy; sum_z += dz
+                            else:
+                                boundary_index_list.append((x, y, z, dirIdx))
+
+                dot = 0; maxn = 0; calculated_idx = 0
+                if single_link and (sum_x != 0 or sum_y != 0 or sum_z != 0):
+                    for dirIdx in range(num_directions):
+                        dx = stencil[dirIdx, 0]; dy = stencil[dirIdx, 1]; dz = stencil[dirIdx, 2]
+
+                        dot = dx * sum_x + dy * sum_y + dz * sum_z
+                        if dot > maxn:
+                            maxn = dot
+                            calculated_idx = dirIdx
+
+                    boundary_index_list.append((x, y, z, calculated_idx))
     return boundary_index_list
 
 
@@ -75,21 +105,39 @@ def create_boundary_cell_index_list_2d(object[IntegerType, ndim=2] flag_field,
     cdef int xs, ys, x, y
     cdef int dirIdx, num_directions, dx, dy
 
+    cdef int sum_x, sum_y
+    cdef float dot, maxn
+    cdef int calculated_idx
+
     xs, ys = flag_field.shape
     boundary_index_list = []
     num_directions = stencil.shape[0]
 
     for y in range(0, ys):
         for x in range(0, xs):
+            sum_x = 0; sum_y = 0;
             if flag_field[x, y] & boundary_mask:
                 for dirIdx in range(num_directions):
-                    dx = stencil[dirIdx,0]
-                    dy = stencil[dirIdx,1]
+                    dx = stencil[dirIdx,0]; dy = stencil[dirIdx,1]
                     if 0 <= x + dx < xs and 0 <= y + dy < ys:
                         if flag_field[x + dx, y + dy] & fluid_mask:
-                            boundary_index_list.append((x,y, dirIdx))
                             if single_link:
-                                break
+                                sum_x += dx; sum_y += dy
+                            else:
+                                boundary_index_list.append((x, y, dirIdx))
+
+            dot = 0; maxn = 0; calculated_idx = 0
+            if single_link and (sum_x != 0 or sum_y != 0):
+                for dirIdx in range(num_directions):
+                    dx = stencil[dirIdx, 0]; dy = stencil[dirIdx, 1]
+
+                    dot = dx * sum_x + dy * sum_y
+                    if dot > maxn:
+                        maxn = dot
+                        calculated_idx = dirIdx
+
+                boundary_index_list.append((x, y, calculated_idx))
+
     return boundary_index_list
 
 
@@ -101,6 +149,10 @@ def create_boundary_cell_index_list_3d(object[IntegerType, ndim=3] flag_field,
     cdef int xs, ys, zs, x, y, z
     cdef int dirIdx, num_directions, dx, dy, dz
 
+    cdef int sum_x, sum_y, sum_z
+    cdef float dot, maxn
+    cdef int calculated_idx
+
     xs, ys, zs = flag_field.shape
     boundary_index_list = []
     num_directions = stencil.shape[0]
@@ -108,14 +160,27 @@ def create_boundary_cell_index_list_3d(object[IntegerType, ndim=3] flag_field,
     for z in range(0, zs):
         for y in range(0, ys):
             for x in range(0, xs):
+                sum_x = 0; sum_y = 0; sum_z = 0
                 if flag_field[x, y, z] & boundary_mask:
                     for dirIdx in range(num_directions):
-                        dx = stencil[dirIdx,0]
-                        dy = stencil[dirIdx,1]
-                        dz = stencil[dirIdx,2]
+                        dx = stencil[dirIdx, 0]; dy = stencil[dirIdx, 1]; dz = stencil[dirIdx, 2]
                         if 0 <= x + dx < xs and 0 <= y + dy < ys and 0 <= z + dz < zs:
                             if flag_field[x + dx, y + dy, z + dz] & fluid_mask:
-                                boundary_index_list.append((x,y,z, dirIdx))
                                 if single_link:
-                                    break
+                                    sum_x += dx; sum_y += dy; sum_z += dz
+                                else:
+                                    boundary_index_list.append((x, y, z, dirIdx))
+
+                dot = 0; maxn = 0; calculated_idx=0
+                if single_link and (sum_x != 0 or sum_y !=0 or sum_z !=0):
+                    for dirIdx in range(num_directions):
+                        dx = stencil[dirIdx, 0]; dy = stencil[dirIdx, 1]; dz = stencil[dirIdx, 2]
+
+                        dot = dx*sum_x + dy*sum_y + dz*sum_z
+                        if dot > maxn:
+                            maxn = dot
+                            calculated_idx = dirIdx
+
+                    boundary_index_list.append((x, y, z, calculated_idx))
+
     return boundary_index_list
\ No newline at end of file

pystencils/boundaries/inkernel.py → src/pystencils/boundaries/inkernel.py

 import sympy as sp
 
 from pystencils.boundaries.boundaryhandling import DEFAULT_FLAG_TYPE
-from pystencils.data_types import TypedSymbol, create_type
+from pystencils.typing import TypedSymbol, create_type
 from pystencils.field import Field
 from pystencils.integer_functions import bitwise_and
 

src/pystencils/cache.py

+import os
+from collections.abc import Hashable
+from functools import partial, wraps
+from itertools import chain
+
+from functools import lru_cache as memorycache
+
+from joblib import Memory
+from appdirs import user_cache_dir
+
+if 'PYSTENCILS_CACHE_DIR' in os.environ:
+    cache_dir = os.environ['PYSTENCILS_CACHE_DIR']
+else:
+    cache_dir = user_cache_dir('pystencils')
+disk_cache = Memory(cache_dir, verbose=False).cache
+disk_cache_no_fallback = disk_cache
+
+
+def _wrapper(wrapped_func, cached_func, *args, **kwargs):
+    if all(isinstance(a, Hashable) for a in chain(args, kwargs.values())):
+        return cached_func(*args, **kwargs)
+    else:
+        return wrapped_func(*args, **kwargs)
+
+
+def memorycache_if_hashable(maxsize=128, typed=False):
+    def wrapper(func):
+        return partial(_wrapper, func, memorycache(maxsize, typed)(func))
+
+    return wrapper
+
+
+def sharedmethodcache(cache_id: str):
+    """Decorator for memoization of instance methods, allowing multiple methods to use the same cache.
+
+    This decorator caches results of instance methods per instantiated object of the surrounding class.
+    It allows multiple methods to use the same cache, by passing them the same `cache_id` string.
+    Cached values are stored in a dictionary, which is added as a member `self.<cache_id>` to the 
+    `self` object instance. Make sure that this doesn't cause any naming conflicts with other members!
+    Of course, for this to be useful, said methods must have the same signature (up to additional kwargs)
+    and must return the same result when called with the same arguments."""
+    def _decorator(user_method):
+        @wraps(user_method)
+        def _decorated_func(self, *args, **kwargs):
+            objdict = self.__dict__
+            cache = objdict.setdefault(cache_id, dict())
+
+            key = args
+            for item in kwargs.items():
+                key += item
+
+            if key not in cache:
+                result = user_method(self, *args, **kwargs)
+                cache[key] = result
+                return result
+            else:
+                return cache[key]
+        return _decorated_func
+    return _decorator
+
+
+def clear_cache():
+    """
+    Clears the pystencils cache created by joblib.
+    """
+    memory = Memory(cache_dir, verbose=0)
+    memory.clear(warn=False)
+
+
+# Disable memory cache:
+# disk_cache = lambda o: o
+# disk_cache_no_fallback = lambda o: o

src/pystencils/config.py

+from copy import copy
+from collections import defaultdict
+from dataclasses import dataclass, field
+from types import MappingProxyType
+from typing import Union, Tuple, List, Dict, Callable, Any, DefaultDict, Iterable
+
+from pystencils import Target, Backend, Field
+from pystencils.typing.typed_sympy import BasicType
+from pystencils.typing.utilities import collate_types
+
+import numpy as np
+
+# TODO: There exists DTypeLike in NumPy which would be better than type for type hinting, to new at the moment
+# from numpy.typing import DTypeLike
+
+
+# TODO: CreateKernelConfig is bloated think of more classes better usage, factory whatever ...
+# Proposition: CreateKernelConfigs Classes for different targets?
+@dataclass
+class CreateKernelConfig:
+    """
+    **Below all parameters for the CreateKernelConfig are explained**
+    """
+    target: Target = Target.CPU
+    """
+    All targets are defined in :class:`pystencils.enums.Target`
+    """
+    backend: Backend = None
+    """
+    All backends are defined in :class:`pystencils.enums.Backend`
+    """
+    function_name: str = 'kernel'
+    """
+    Name of the generated function - only important if generated code is written out
+    """
+    data_type: Union[type, str, DefaultDict[str, BasicType], Dict[str, BasicType]] = np.float64
+    """
+    Data type used for all untyped symbols (i.e. non-fields), can also be a dict from symbol name to type.
+    If specified as a dict ideally a defaultdict is used to define a default value for symbols not listed in the
+    dict. If a plain dict is provided it will be transformed into a defaultdict internally. The default value 
+    will then be specified via type collation then.
+    """
+    default_number_float: Union[type, str, BasicType] = None
+    """
+    Data type used for all untyped floating point numbers (i.e. 0.5). By default the value of data_type is used.
+    If data_type is given as a defaultdict its default_factory is used.
+    """
+    default_number_int: Union[type, str, BasicType] = np.int64
+    """
+    Data type used for all untyped integer numbers (i.e. 1)
+    """
+    iteration_slice: Tuple = None
+    """
+    Rectangular subset to iterate over, if not specified the complete non-ghost layer part of the field is iterated over
+    """
+    ghost_layers: Union[bool, int, List[Tuple[int]]] = None
+    """
+    A single integer specifies the ghost layer count at all borders, can also be a sequence of
+    pairs ``[(x_lower_gl, x_upper_gl), .... ]``. These layers are excluded from the iteration.
+    If left to default, the number of ghost layers is determined automatically from the assignments.
+    """
+    cpu_openmp: Union[bool, int] = False
+    """
+    `True` or number of threads for OpenMP parallelization, `False` for no OpenMP. If set to `True`, the maximum number
+    of available threads will be chosen.
+    """
+    cpu_vectorize_info: Dict = None
+    """
+    A dictionary with keys, 'vector_instruction_set', 'assume_aligned' and 'nontemporal'
+    for documentation of these parameters see vectorize function. Example:
+    '{'instruction_set': 'avx512', 'assume_aligned': True, 'nontemporal':True}'
+    """
+    cpu_blocking: Tuple[int] = None
+    """
+    A tuple of block sizes or `None` if no blocking should be applied
+    """
+    omp_single_loop: bool = True
+    """
+    If OpenMP is active: whether multiple outer loops are permitted
+    """
+    base_pointer_specification: Union[List[Iterable[str]], List[Iterable[int]]] = None
+    """
+    Specification of how many and which intermediate pointers are created for a field access.
+    For example [ (0), (2,3,)]  creates on base pointer for coordinates 2 and 3 and writes the offset for coordinate
+    zero directly in the field access. These specifications are defined dependent on the loop ordering.
+    This function translates more readable version into the specification above.
+    
+    For more information see: `pystencils.transformations.create_intermediate_base_pointer`
+    """
+    gpu_indexing: str = 'block'
+    """
+    Either 'block' or 'line' , or custom indexing class, see `pystencils.gpu.AbstractIndexing`
+    """
+    gpu_indexing_params: MappingProxyType = field(default_factory=lambda: MappingProxyType({}))
+    """
+    Dict with indexing parameters (constructor parameters of indexing class)
+    e.g. for 'block' one can specify '{'block_size': (20, 20, 10) }'.
+    """
+    # TODO Markus rework this docstring
+    default_assignment_simplifications: bool = False
+    """
+    If `True` default simplifications are first performed on the Assignments. If problems occur during the
+    simplification a warning will be thrown.
+    Furthermore, it is essential to know that this is a two-stage process. The first stage of the process acts
+    on the level of the `pystencils.AssignmentCollection`.  In this part,
+    `pystencil.simp.create_simplification_strategy` from pystencils.simplificationfactory will be used to
+    apply optimisations like insertion of constants to
+    remove pressure from the registers. Thus the first part of the optimisations can only be executed if
+    an `AssignmentCollection` is passed. The second part of the optimisation acts on the level of each Assignment
+    individually. In this stage, all optimisations from `sympy.codegen.rewriting.optims_c99` are applied
+    to each Assignment. Thus this stage can also be applied if a list of Assignments is passed.
+    """
+    cpu_prepend_optimizations: List[Callable] = field(default_factory=list)
+    """
+    List of extra optimizations to perform first on the AST.
+    """
+    use_auto_for_assignments: bool = False
+    """
+    If set to `True`, auto can be used in the generated code for data types. This makes the type system more robust.
+    """
+    index_fields: List[Field] = None
+    """
+    List of index fields, i.e. 1D fields with struct data type. If not `None`, `create_index_kernel`
+    instead of `create_domain_kernel` is used.
+    """
+    coordinate_names: Tuple[str, Any] = ('x', 'y', 'z')
+    """
+    Name of the coordinate fields in the struct data type.
+    """
+    allow_double_writes: bool = False
+    """
+    If True, don't check if every field is only written at a single location. This is required
+    for example for kernels that are compiled with loop step sizes > 1, that handle multiple
+    cells at once. Use with care!
+    """
+    skip_independence_check: bool = False
+    """
+    By default the assignment list is checked for read/write independence. This means fields are only written at
+    locations where they are read. Doing so guarantees thread safety. In some cases e.g. for
+    periodicity kernel, this can not be assured and does the check needs to be deactivated. Use with care!
+    """
+
+    class DataTypeFactory:
+        """Because of pickle, we need to have a nested class, instead of a lambda in __post_init__"""
+        def __init__(self, dt):
+            self.dt = dt
+
+        def __call__(self):
+            return BasicType(self.dt)
+
+    def _check_type(self, dtype_to_check):
+        if isinstance(dtype_to_check, str) and (dtype_to_check == 'float' or dtype_to_check == 'int'):
+            self._typing_error()
+
+        if isinstance(dtype_to_check, type) and not hasattr(dtype_to_check, "dtype"):
+            # NumPy-types are also of type 'type'. However, they have more properties
+            self._typing_error()
+
+    @staticmethod
+    def _typing_error():
+        raise ValueError("It is not possible to use python types (float, int) for datatypes because these "
+                         "types are ambiguous. For example float will map to double. "
+                         "Also the string version like 'float' is not allowed, e.g. use 'float64' instead")
+
+    def __post_init__(self):
+        # ----  Legacy parameters
+        if not isinstance(self.target, Target):
+            raise ValueError("target must be provided by the 'Target' enum")
+
+        # ---- Auto Backend
+        if not self.backend:
+            if self.target == Target.CPU:
+                self.backend = Backend.C
+            elif self.target == Target.GPU:
+                self.backend = Backend.CUDA
+            else:
+                raise NotImplementedError(f'Target {self.target} has no default backend')
+
+        if not isinstance(self.backend, Backend):
+            raise ValueError("backend must be provided by the 'Backend' enum")
+
+        # Normalise data types
+        for dtype in [self.data_type, self.default_number_float, self.default_number_int]:
+            self._check_type(dtype)
+
+        if not isinstance(self.data_type, dict):
+            dt = copy(self.data_type)  # The copy is necessary because BasicType has sympy shinanigans
+            self.data_type = defaultdict(self.DataTypeFactory(dt))
+
+        if isinstance(self.data_type, dict) and not isinstance(self.data_type, defaultdict):
+            for dtype in self.data_type.values():
+                self._check_type(dtype)
+
+            dt = collate_types([BasicType(dtype) for dtype in self.data_type.values()])
+            dtype_dict = self.data_type
+            self.data_type = defaultdict(self.DataTypeFactory(dt), dtype_dict)
+
+        assert isinstance(self.data_type, defaultdict), "At this point data_type must be a defaultdict!"
+        for dtype in self.data_type.values():
+            self._check_type(dtype)
+        self._check_type(self.data_type.default_factory())
+
+        if self.default_number_float is None:
+            self.default_number_float = self.data_type.default_factory()
+
+        if not isinstance(self.default_number_float, BasicType):
+            self.default_number_float = BasicType(self.default_number_float)
+        if not isinstance(self.default_number_int, BasicType):
+            self.default_number_int = BasicType(self.default_number_int)

pystencils/cpu/__init__.py → src/pystencils/cpu/__init__.py

 from pystencils.cpu.cpujit import make_python_function
-from pystencils.cpu.kernelcreation import add_openmp, create_indexed_kernel, create_kernel
+from pystencils.cpu.kernelcreation import add_openmp, create_indexed_kernel, create_kernel, add_pragmas
 
-__all__ = ['create_kernel', 'create_indexed_kernel', 'add_openmp', 'make_python_function']
+__all__ = ['create_kernel', 'create_indexed_kernel', 'add_openmp', 'add_pragmas', 'make_python_function']

pystencils/cpu/cpujit.py → src/pystencils/cpu/cpujit.py

@@ -13,7 +13,7 @@ in a configuration file.
 3. or in your home directory at ``~/.config/pystencils/config.json`` (Linux) or
    ``%HOMEPATH%\.pystencils\config.json`` (Windows)
 
-If no configuration file is found, a default configuration is created at the above mentioned location in your home.
+If no configuration file is found, a default configuration is created at the above-mentioned location in your home.
 So run *pystencils* once, then edit the created configuration file.
 
 
@@ -23,7 +23,7 @@ Compiler Config (Linux)
 - **'os'**: should be detected automatically as 'linux'
 - **'command'**: path to C++ compiler (defaults to 'g++')
 - **'flags'**: space separated list of compiler flags. Make sure to activate OpenMP in your compiler
-- **'restrict_qualifier'**: the restrict qualifier is not standardized accross compilers.
+- **'restrict_qualifier'**: the 'restrict' qualifier is not standardized across compilers.
   For most Linux compilers the qualifier is ``__restrict__``
 
 
@@ -39,28 +39,37 @@ Then 'cl.exe' is used to compile.
   where Visual Studio is installed. This path has to contain a file called 'vcvarsall.bat'
 - **'arch'**: 'x86' or 'x64'
 - **'flags'**: flags passed to 'cl.exe', make sure OpenMP is activated
-- **'restrict_qualifier'**: the restrict qualifier is not standardized across compilers.
+- **'restrict_qualifier'**: the 'restrict' qualifier is not standardized across compilers.
   For Windows compilers the qualifier should be ``__restrict``
 
 """
+from appdirs import user_cache_dir, user_config_dir
+from collections import OrderedDict
 import hashlib
+import importlib.util
 import json
 import os
 import platform
 import shutil
 import subprocess
+import sysconfig
+import tempfile
 import textwrap
-from collections import OrderedDict
-from sysconfig import get_paths
-from tempfile import TemporaryDirectory
+import time
+import warnings
+import pathlib
 
 import numpy as np
-from appdirs import user_cache_dir, user_config_dir
 
 from pystencils import FieldType
+from pystencils.astnodes import LoopOverCoordinate
 from pystencils.backends.cbackend import generate_c, get_headers
+from pystencils.backends.simd_instruction_sets import get_supported_instruction_sets
+from pystencils.cpu.msvc_detection import get_environment
 from pystencils.include import get_pystencils_include_path
-from pystencils.utils import atomic_file_write, file_handle_for_atomic_write, recursive_dict_update
+from pystencils.kernel_wrapper import KernelWrapper
+from pystencils.typing import BasicType, CastFunc, VectorType, VectorMemoryAccess
+from pystencils.utils import atomic_file_write, recursive_dict_update
 
 
 def make_python_function(kernel_function_node, custom_backend=None):
@@ -72,6 +81,7 @@ def make_python_function(kernel_function_node, custom_backend=None):
         - all symbols which are not defined in the kernel itself are expected as parameters
 
     :param kernel_function_node: the abstract syntax tree
+    :param custom_backend: use own custom printer for code generation
     :return: kernel functor
     """
     result = compile_and_load(kernel_function_node, custom_backend)
@@ -114,15 +124,15 @@ def get_configuration_file_path():
 
     # 1) Read path from environment variable if found
     if 'PYSTENCILS_CONFIG' in os.environ:
-        return os.environ['PYSTENCILS_CONFIG'], True
+        return os.environ['PYSTENCILS_CONFIG']
     # 2) Look in current directory for pystencils.json
     elif os.path.exists("pystencils.json"):
-        return "pystencils.json", True
+        return "pystencils.json"
     # 3) Try ~/.pystencils.json
     elif os.path.exists(config_path_in_home):
-        return config_path_in_home, True
+        return config_path_in_home
     else:
-        return config_path_in_home, False
+        return config_path_in_home
 
 
 def create_folder(path, is_file):
@@ -142,14 +152,20 @@ def read_config():
             ('flags', '-Ofast -DNDEBUG -fPIC -march=native -fopenmp -std=c++11'),
             ('restrict_qualifier', '__restrict__')
         ])
+        if platform.machine().startswith('ppc64') or platform.machine() == 'arm64':
+            default_compiler_config['flags'] = default_compiler_config['flags'].replace('-march=native',
+                                                                                        '-mcpu=native')
     elif platform.system().lower() == 'windows':
         default_compiler_config = OrderedDict([
             ('os', 'windows'),
             ('msvc_version', 'latest'),
             ('arch', 'x64'),
-            ('flags', '/Ox /fp:fast /openmp /arch:avx'),
+            ('flags', '/Ox /fp:fast /OpenMP /arch:avx'),
             ('restrict_qualifier', '__restrict')
         ])
+        if platform.machine() == 'ARM64':
+            default_compiler_config['arch'] = 'ARM64'
+            default_compiler_config['flags'] = default_compiler_config['flags'].replace(' /arch:avx', '')
     elif platform.system().lower() == 'darwin':
         default_compiler_config = OrderedDict([
             ('os', 'darwin'),
@@ -157,6 +173,21 @@ def read_config():
             ('flags', '-Ofast -DNDEBUG -fPIC -march=native -Xclang -fopenmp -std=c++11'),
             ('restrict_qualifier', '__restrict__')
         ])
+        if platform.machine() == 'arm64':
+            if 'sme' in get_supported_instruction_sets():
+                flag = '-march=armv8.7-a+sme '
+            else:
+                flag = ''
+            default_compiler_config['flags'] = default_compiler_config['flags'].replace('-march=native ', flag)
+        for libomp in ['/opt/local/lib/libomp/libomp.dylib', '/usr/local/lib/libomp.dylib',
+                       '/opt/homebrew/lib/libomp.dylib']:
+            if os.path.exists(libomp):
+                default_compiler_config['flags'] += ' ' + libomp
+                break
+    else:
+        raise NotImplementedError('Generation of default compiler flags for %s is not implemented' %
+                                  (platform.system(),))
+
     default_cache_config = OrderedDict([
         ('object_cache', os.path.join(user_cache_dir('pystencils'), 'objectcache')),
         ('clear_cache_on_start', False),
@@ -165,26 +196,47 @@ def read_config():
     default_config = OrderedDict([('compiler', default_compiler_config),
                                   ('cache', default_cache_config)])
 
-    config_path, config_exists = get_configuration_file_path()
+    from fasteners import InterProcessLock
+
+    config_path = pathlib.Path(get_configuration_file_path())
+    config_path.parent.mkdir(parents=True, exist_ok=True)
+    
     config = default_config.copy()
-    if config_exists:
-        with open(config_path, 'r') as json_config_file:
-            loaded_config = json.load(json_config_file)
-        config = recursive_dict_update(config, loaded_config)
-    else:
-        create_folder(config_path, True)
-        json.dump(config, open(config_path, 'w'), indent=4)
+
+    lockfile = config_path.with_suffix(config_path.suffix + ".lock")
+    with InterProcessLock(lockfile):
+        if config_path.exists():
+            with open(config_path, 'r') as json_config_file:
+                loaded_config = json.load(json_config_file)
+            config = recursive_dict_update(config, loaded_config)
+        else:
+            with open(config_path, 'w') as f:
+                json.dump(config, f, indent=4)
 
     if config['cache']['object_cache'] is not False:
         config['cache']['object_cache'] = os.path.expanduser(config['cache']['object_cache']).format(pid=os.getpid())
 
-        if config['cache']['clear_cache_on_start']:
-            clear_cache()
+        clear_cache_on_start = False
+        cache_status_file = os.path.join(config['cache']['object_cache'], 'last_config.json')
+        if os.path.exists(cache_status_file):
+            # check if compiler config has changed
+            last_config = json.load(open(cache_status_file, 'r'))
+            if set(last_config.items()) != set(config['compiler'].items()):
+                clear_cache_on_start = True
+            else:
+                for key in last_config.keys():
+                    if last_config[key] != config['compiler'][key]:
+                        clear_cache_on_start = True
+
+        if config['cache']['clear_cache_on_start'] or clear_cache_on_start:
+            shutil.rmtree(config['cache']['object_cache'], ignore_errors=True)
 
         create_folder(config['cache']['object_cache'], False)
+        with tempfile.NamedTemporaryFile('w', dir=os.path.dirname(cache_status_file), delete=False) as f:
+            json.dump(config['compiler'], f, indent=4)
+        os.replace(f.name, cache_status_file)
 
     if config['compiler']['os'] == 'windows':
-        from pystencils.cpu.msvc_detection import get_environment
         msvc_env = get_environment(config['compiler']['msvc_version'], config['compiler']['arch'])
         if 'env' not in config['compiler']:
             config['compiler']['env'] = {}
@@ -231,6 +283,7 @@ def clear_cache():
         create_folder(cache_config['object_cache'], False)
 
 
+# TODO don't hardcode C type. [1] of tuple output
 type_mapping = {
     np.float32: ('PyFloat_AsDouble', 'float'),
     np.float64: ('PyFloat_AsDouble', 'double'),
@@ -242,7 +295,6 @@ type_mapping = {
     np.uint64: ('PyLong_AsUnsignedLong', 'uint64_t'),
 }
 
-
 template_extract_scalar = """
 PyObject * obj_{name} = PyDict_GetItemString(kwargs, "{name}");
 if( obj_{name} == NULL) {{  PyErr_SetString(PyExc_TypeError, "Keyword argument '{name}' missing"); return NULL; }};
@@ -317,15 +369,14 @@ def equal_size_check(fields):
         return ""
 
     ref_field = fields[0]
-    cond = ["(buffer_{field.name}.shape[{i}] == buffer_{ref_field.name}.shape[{i}])".format(ref_field=ref_field,
-                                                                                            field=field_to_test, i=i)
+    cond = [f"(buffer_{field_to_test.name}.shape[{i}] == buffer_{ref_field.name}.shape[{i}])"
             for field_to_test in fields[1:]
             for i in range(fields[0].spatial_dimensions)]
     cond = " && ".join(cond)
     return template_size_check.format(cond=cond)
 
 
-def create_function_boilerplate_code(parameter_info, name, insert_checks=True):
+def create_function_boilerplate_code(parameter_info, name, ast_node, insert_checks=True):
     pre_call_code = ""
     parameters = []
     post_call_code = ""
@@ -337,24 +388,55 @@ def create_function_boilerplate_code(parameter_info, name, insert_checks=True):
             field = param.fields[0]
             pre_call_code += template_extract_array.format(name=field.name)
             post_call_code += template_release_buffer.format(name=field.name)
-            parameters.append("({dtype} *)buffer_{name}.buf".format(dtype=str(field.dtype), name=field.name))
+            parameters.append(f"({str(field.dtype)} *)buffer_{field.name}.buf")
 
             if insert_checks:
                 np_dtype = field.dtype.numpy_dtype
                 item_size = np_dtype.itemsize
 
-                if np_dtype.isbuiltin and FieldType.is_generic(field):
-                    dtype_cond = "buffer_{name}.format[0] == '{format}'".format(name=field.name,
-                                                                                format=field.dtype.numpy_dtype.char)
+                aligned = False
+                if ast_node.assignments:
+                    aligned = any([a.lhs.args[2] for a in ast_node.assignments
+                                   if hasattr(a, 'lhs') and isinstance(a.lhs, CastFunc)
+                                   and hasattr(a.lhs, 'dtype') and isinstance(a.lhs.dtype, VectorType)])
+
+                if ast_node.instruction_set and aligned:
+                    byte_width = ast_node.instruction_set['width'] * item_size
+                    if 'cachelineZero' in ast_node.instruction_set:
+                        has_openmp, has_nontemporal = False, False
+                        for loop in ast_node.atoms(LoopOverCoordinate):
+                            has_openmp = has_openmp or any(['#pragma omp' in p for p in loop.prefix_lines])
+                            has_nontemporal = has_nontemporal or any([a.args[0].field == field and a.args[3] for a in
+                                                                      loop.atoms(VectorMemoryAccess)])
+                        if has_openmp and has_nontemporal:
+                            cl_size = ast_node.instruction_set['cachelineSize']
+                            byte_width = f"({cl_size}) < SIZE_MAX ? ({cl_size}) : ({byte_width})"
+                    offset = max(max(ast_node.ghost_layers)) * item_size
+                    offset_cond = f"(((uintptr_t) buffer_{field.name}.buf) + {offset}) % ({byte_width}) == 0"
+
+                    message = str(offset) + ". This is probably due to a different number of ghost_layers chosen for " \
+                                            "the arrays and the kernel creation. If the number of ghost layers for " \
+                                            "the kernel creation is not specified it will choose a suitable value " \
+                                            "automatically. This value might not " \
+                                            "be compatible with the allocated arrays."
+                    if type(byte_width) is not int:
+                        message += " Note that when both OpenMP and non-temporal stores are enabled, alignment to the "\
+                                   "cacheline size is required."
+                    pre_call_code += template_check_array.format(cond=offset_cond, what="offset", name=field.name,
+                                                                 expected=message)
+
+                if (np_dtype.isbuiltin and FieldType.is_generic(field)
+                        and not np.issubdtype(field.dtype.numpy_dtype, np.complexfloating)):
+                    dtype_cond = f"buffer_{field.name}.format[0] == '{field.dtype.numpy_dtype.char}'"
                     pre_call_code += template_check_array.format(cond=dtype_cond, what="data type", name=field.name,
                                                                  expected=str(field.dtype.numpy_dtype))
 
-                item_size_cond = "buffer_{name}.itemsize == {size}".format(name=field.name, size=item_size)
+                item_size_cond = f"buffer_{field.name}.itemsize == {item_size}"
                 pre_call_code += template_check_array.format(cond=item_size_cond, what="itemsize", name=field.name,
                                                              expected=item_size)
 
                 if field.has_fixed_shape:
-                    shape_cond = ["buffer_{name}.shape[{i}] == {s}".format(s=s, name=field.name, i=i)
+                    shape_cond = [f"buffer_{field.name}.shape[{i}] == {s}"
                                   for i, s in enumerate(field.spatial_shape)]
                     shape_cond = " && ".join(shape_cond)
                     pre_call_code += template_check_array.format(cond=shape_cond, what="shape", name=field.name,
@@ -374,14 +456,15 @@ def create_function_boilerplate_code(parameter_info, name, insert_checks=True):
         elif param.is_field_stride:
             field = param.fields[0]
             item_size = field.dtype.numpy_dtype.itemsize
-            parameters.append("buffer_{name}.strides[{i}] / {bytes}".format(bytes=item_size, i=param.symbol.coordinate,
-                                                                            name=field.name))
+            parameters.append(f"buffer_{field.name}.strides[{param.symbol.coordinate}] / {item_size}")
         elif param.is_field_shape:
-            parameters.append("buffer_{name}.shape[{i}]".format(i=param.symbol.coordinate, name=param.field_name))
+            parameters.append(f"buffer_{param.field_name}.shape[{param.symbol.coordinate}]")
         else:
             extract_function, target_type = type_mapping[param.symbol.dtype.numpy_dtype.type]
-            pre_call_code += template_extract_scalar.format(extract_function=extract_function, target_type=target_type,
+            pre_call_code += template_extract_scalar.format(extract_function=extract_function,
+                                                            target_type=target_type,
                                                             name=param.symbol.name)
+
             parameters.append(param.symbol.name)
 
     pre_call_code += equal_size_check(variable_sized_normal_fields)
@@ -400,18 +483,15 @@ def create_module_boilerplate_code(module_name, names):
 
 
 def load_kernel_from_file(module_name, function_name, path):
-    from importlib.util import spec_from_file_location, module_from_spec
     try:
-        spec = spec_from_file_location(name=module_name, location=path)
-        mod = module_from_spec(spec)
+        spec = importlib.util.spec_from_file_location(name=module_name, location=path)
+        mod = importlib.util.module_from_spec(spec)
         spec.loader.exec_module(mod)
     except ImportError:
-        import time
-        import warnings
-        warnings.warn("Could not load " + path + ", trying on more time...")
-        time.sleep(1)
-        spec = spec_from_file_location(name=module_name, location=path)
-        mod = module_from_spec(spec)
+        warnings.warn(f"Could not load {path}, trying on more time in 5 seconds ...")
+        time.sleep(5)
+        spec = importlib.util.spec_from_file_location(name=module_name, location=path)
+        mod = importlib.util.module_from_spec(spec)
         spec.loader.exec_module(mod)
 
     return getattr(mod, function_name)
@@ -422,7 +502,6 @@ def run_compile_step(command):
     config_env = compiler_config['env'] if 'env' in compiler_config else {}
     compile_environment = os.environ.copy()
     compile_environment.update(config_env)
-
     try:
         shell = True if compiler_config['os'].lower() == 'windows' else False
         subprocess.check_output(command, env=compile_environment, stderr=subprocess.STDOUT, shell=shell)
@@ -439,56 +518,68 @@ class ExtensionModuleCode:
         self._ast_nodes = []
         self._function_names = []
         self._custom_backend = custom_backend
+        self._code_string = str()
+        self._code_hash = None
 
     def add_function(self, ast, name=None):
         self._ast_nodes.append(ast)
         self._function_names.append(name if name is not None else ast.function_name)
 
-    def write_to_file(self, restrict_qualifier, function_prefix, file):
+    def create_code_string(self, restrict_qualifier, function_prefix):
+        self._code_string = str()
+
         headers = {'<math.h>', '<stdint.h>'}
         for ast in self._ast_nodes:
+            for field in ast.fields_accessed:
+                if isinstance(field.dtype, BasicType) and field.dtype.is_half():
+                    # Add the half precision header only if half precision numbers occur in the AST
+                    headers.add('"half_precision.h"')
             headers.update(get_headers(ast))
-        header_list = list(headers)
-        header_list.sort()
+
+        header_list = sorted(headers)
         header_list.insert(0, '"Python.h"')
+        ps_headers = [os.path.join(os.path.dirname(__file__), '..', 'include', h[1:-1]) for h in header_list
+                      if os.path.exists(os.path.join(os.path.dirname(__file__), '..', 'include', h[1:-1]))]
+        header_hash = b''.join([hashlib.sha256(open(h, 'rb').read()).digest() for h in ps_headers])
 
-        includes = "\n".join(["#include %s" % (include_file,) for include_file in header_list])
-        print(includes, file=file)
-        print("\n", file=file)
-        print("#define RESTRICT %s" % (restrict_qualifier,), file=file)
-        print("#define FUNC_PREFIX %s" % (function_prefix,), file=file)
-        print("\n", file=file)
+        includes = "\n".join([f"#include {include_file}" for include_file in header_list])
+        self._code_string += includes
+        self._code_string += "\n"
+        self._code_string += f"#define RESTRICT {restrict_qualifier} \n"
+        self._code_string += f"#define FUNC_PREFIX {function_prefix}"
+        self._code_string += "\n"
 
         for ast, name in zip(self._ast_nodes, self._function_names):
             old_name = ast.function_name
-            ast.function_name = "kernel_" + name
-            print(generate_c(ast, custom_backend=self._custom_backend), file=file)
-            print(create_function_boilerplate_code(ast.get_parameters(), name), file=file)
+            ast.function_name = f"kernel_{name}"
+            self._code_string += generate_c(ast, custom_backend=self._custom_backend)
+            self._code_string += create_function_boilerplate_code(ast.get_parameters(), name, ast)
             ast.function_name = old_name
-        print(create_module_boilerplate_code(self.module_name, self._function_names), file=file)
 
+        self._code_hash = "mod_" + hashlib.sha256(self._code_string.encode() + header_hash).hexdigest()
+        self._code_string += create_module_boilerplate_code(self._code_hash, self._function_names)
+
+    def get_hash_of_code(self):
+        assert self._code_string, "The code must be generated first"
+        return self._code_hash
 
-class KernelWrapper:
-    def __init__(self, kernel, parameters, ast_node):
-        self.kernel = kernel
-        self.parameters = parameters
-        self.ast = ast_node
+    def write_to_file(self, file):
+        assert self._code_string, "The code must be generated first"
+        print(self._code_string, file=file)
 
-    def __call__(self, **kwargs):
-        return self.kernel(**kwargs)
 
+def compile_module(code, code_hash, base_dir, compile_flags=None):
+    if compile_flags is None:
+        compile_flags = []
 
-def compile_module(code, code_hash, base_dir):
     compiler_config = get_compiler_config()
-    extra_flags = ['-I' + get_paths()['include'], '-I' + get_pystencils_include_path()]
+    extra_flags = ['-I' + sysconfig.get_paths()['include'], '-I' + get_pystencils_include_path()] + compile_flags
 
     if compiler_config['os'].lower() == 'windows':
-        function_prefix = '__declspec(dllexport)'
         lib_suffix = '.pyd'
         object_suffix = '.obj'
         windows = True
     else:
-        function_prefix = ''
         lib_suffix = '.so'
         object_suffix = '.o'
         windows = False
@@ -498,8 +589,11 @@ def compile_module(code, code_hash, base_dir):
     object_file = os.path.join(base_dir, code_hash + object_suffix)
 
     if not os.path.exists(object_file):
-        with file_handle_for_atomic_write(src_file) as f:
-            code.write_to_file(compiler_config['restrict_qualifier'], function_prefix, f)
+        try:
+            with open(src_file, 'x') as f:
+                code.write_to_file(f)
+        except FileExistsError:
+            pass
 
         if windows:
             compile_cmd = ['cl.exe', '/c', '/EHsc'] + compiler_config['flags'].split()
@@ -513,10 +607,9 @@ def compile_module(code, code_hash, base_dir):
 
         # Linking
         if windows:
-            import sysconfig
             config_vars = sysconfig.get_config_vars()
             py_lib = os.path.join(config_vars["installed_base"], "libs",
-                                  "python{}.lib".format(config_vars["py_version_nodot"]))
+                                  f"python{config_vars['py_version_nodot']}.lib")
             run_compile_step(['link.exe', py_lib, '/DLL', '/out:' + lib_file, object_file])
         elif platform.system().lower() == 'darwin':
             with atomic_file_write(lib_file) as file_name:
@@ -532,17 +625,32 @@ def compile_module(code, code_hash, base_dir):
 
 def compile_and_load(ast, custom_backend=None):
     cache_config = get_cache_config()
-    code_hash_str = "mod_" + hashlib.sha256(generate_c(ast, dialect='c',
-                                                       custom_backend=custom_backend).encode()).hexdigest()
-    code = ExtensionModuleCode(module_name=code_hash_str, custom_backend=custom_backend)
+
+    compiler_config = get_compiler_config()
+    if compiler_config['os'].lower() == 'windows':
+        function_prefix = '__declspec(dllexport)'
+    elif ast.instruction_set and 'function_prefix' in ast.instruction_set:
+        function_prefix = ast.instruction_set['function_prefix']
+    else:
+        function_prefix = ''
+
+    code = ExtensionModuleCode(custom_backend=custom_backend)
     code.add_function(ast, ast.function_name)
 
+    code.create_code_string(compiler_config['restrict_qualifier'], function_prefix)
+    code_hash_str = code.get_hash_of_code()
+
+    compile_flags = []
+    if ast.instruction_set and 'compile_flags' in ast.instruction_set:
+        compile_flags = ast.instruction_set['compile_flags']
+
     if cache_config['object_cache'] is False:
-        with TemporaryDirectory() as base_dir:
-            lib_file = compile_module(code, code_hash_str, base_dir)
+        with tempfile.TemporaryDirectory() as base_dir:
+            lib_file = compile_module(code, code_hash_str, base_dir, compile_flags=compile_flags)
             result = load_kernel_from_file(code_hash_str, ast.function_name, lib_file)
     else:
-        lib_file = compile_module(code, code_hash_str, base_dir=cache_config['object_cache'])
+        lib_file = compile_module(code, code_hash_str, base_dir=cache_config['object_cache'],
+                                  compile_flags=compile_flags)
         result = load_kernel_from_file(code_hash_str, ast.function_name, lib_file)
 
     return KernelWrapper(result, ast.get_parameters(), ast)

pystencils/cpu/kernelcreation.py → src/pystencils/cpu/kernelcreation.py

-from typing import List, Union
-
 import sympy as sp
 
 import pystencils.astnodes as ast
-from pystencils.assignment import Assignment
+from pystencils.config import CreateKernelConfig
+from pystencils.enums import Target, Backend
 from pystencils.astnodes import Block, KernelFunction, LoopOverCoordinate, SympyAssignment
 from pystencils.cpu.cpujit import make_python_function
-from pystencils.data_types import BasicType, StructType, TypedSymbol, create_type
+from pystencils.typing import StructType, TypedSymbol, create_type
+from pystencils.typing.transformations import add_types
 from pystencils.field import Field, FieldType
+from pystencils.node_collection import NodeCollection
 from pystencils.transformations import (
-    add_types, filtered_tree_iteration, get_base_buffer_index, get_optimal_loop_ordering,
-    make_loop_over_domain, move_constants_before_loop, parse_base_pointer_info,
-    resolve_buffer_accesses, resolve_field_accesses, split_inner_loop)
-
-AssignmentOrAstNodeList = List[Union[Assignment, ast.Node]]
+    filtered_tree_iteration, iterate_loops_by_depth, get_base_buffer_index, get_optimal_loop_ordering,
+    make_loop_over_domain, add_outer_loop_over_indexed_elements,
+    move_constants_before_loop, parse_base_pointer_info, resolve_buffer_accesses,
+    resolve_field_accesses, split_inner_loop)
 
 
-def create_kernel(assignments: AssignmentOrAstNodeList, function_name: str = "kernel", type_info='double',
-                  split_groups=(), iteration_slice=None, ghost_layers=None,
-                  skip_independence_check=False) -> KernelFunction:
+def create_kernel(assignments: NodeCollection,
+                  config: CreateKernelConfig) -> KernelFunction:
     """Creates an abstract syntax tree for a kernel function, by taking a list of update rules.
 
     Loops are created according to the field accesses in the equations.
@@ -26,35 +25,25 @@ def create_kernel(assignments: AssignmentOrAstNodeList, function_name: str = "ke
     Args:
         assignments: list of sympy equations, containing accesses to :class:`pystencils.field.Field`.
         Defining the update rules of the kernel
-        function_name: name of the generated function - only important if generated code is written out
-        type_info: a map from symbol name to a C type specifier. If not specified all symbols are assumed to
-                   be of type 'double' except symbols which occur on the left hand side of equations where the
-                   right hand side is a sympy Boolean which are assumed to be 'bool' .
-        split_groups: Specification on how to split up inner loop into multiple loops. For details see
-                      transformation :func:`pystencils.transformation.split_inner_loop`
-        iteration_slice: if not None, iteration is done only over this slice of the field
-        ghost_layers: a sequence of pairs for each coordinate with lower and upper nr of ghost layers
-                     if None, the number of ghost layers is determined automatically and assumed to be equal for a
-                     all dimensions
-        skip_independence_check: don't check that loop iterations are independent. This is needed e.g. for
-                                 periodicity kernel, that access the field outside the iteration bounds. Use with care!
+        config: create kernel config
 
     Returns:
         AST node representing a function, that can be printed as C or CUDA code
     """
+    function_name = config.function_name
+    iteration_slice = config.iteration_slice
+    ghost_layers = config.ghost_layers
+    fields_written = assignments.bound_fields
+    fields_read = assignments.rhs_fields
 
-    def type_symbol(term):
-        if isinstance(term, Field.Access) or isinstance(term, TypedSymbol):
-            return term
-        elif isinstance(term, sp.Symbol):
-            if not hasattr(type_info, '__getitem__'):
-                return TypedSymbol(term.name, create_type(type_info))
-            else:
-                return TypedSymbol(term.name, type_info[term.name])
-        else:
-            raise ValueError("Term has to be field access or symbol")
+    split_groups = ()
+    if 'split_groups' in assignments.simplification_hints:
+        split_groups = assignments.simplification_hints['split_groups']
+    assignments = assignments.all_assignments
+
+    # TODO Cleanup: move add_types to create_domain_kernel or create_kernel
+    assignments = add_types(assignments, config)
 
-    fields_read, fields_written, assignments = add_types(assignments, type_info, not skip_independence_check)
     all_fields = fields_read.union(fields_written)
     read_only_fields = set([f.name for f in fields_read - fields_written])
 
@@ -65,14 +54,31 @@ def create_kernel(assignments: AssignmentOrAstNodeList, function_name: str = "ke
     loop_order = get_optimal_loop_ordering(fields_without_buffers)
     loop_node, ghost_layer_info = make_loop_over_domain(body, iteration_slice=iteration_slice,
                                                         ghost_layers=ghost_layers, loop_order=loop_order)
-    ast_node = KernelFunction(loop_node, 'cpu', 'c', compile_function=make_python_function,
-                              ghost_layers=ghost_layer_info, function_name=function_name)
+    loop_node = add_outer_loop_over_indexed_elements(loop_node)
+
+    ast_node = KernelFunction(loop_node, Target.CPU, Backend.C, compile_function=make_python_function,
+                              ghost_layers=ghost_layer_info, function_name=function_name, assignments=assignments)
 
     if split_groups:
+        type_info = config.data_type
+
+        def type_symbol(term):
+            if isinstance(term, Field.Access) or isinstance(term, TypedSymbol):
+                return term
+            elif isinstance(term, sp.Symbol):
+                if isinstance(type_info, str) or not hasattr(type_info, '__getitem__'):
+                    return TypedSymbol(term.name, create_type(type_info))
+                else:
+                    return TypedSymbol(term.name, type_info[term.name])
+            else:
+                raise ValueError("Term has to be field access or symbol")
+
         typed_split_groups = [[type_symbol(s) for s in split_group] for split_group in split_groups]
         split_inner_loop(ast_node, typed_split_groups)
 
-    base_pointer_spec = [['spatialInner0'], ['spatialInner1']] if len(loop_order) >= 2 else [['spatialInner0']]
+    base_pointer_spec = config.base_pointer_specification
+    if base_pointer_spec is None:
+        base_pointer_spec = []
     base_pointer_info = {field.name: parse_base_pointer_info(base_pointer_spec, loop_order,
                                                              field.spatial_dimensions, field.index_dimensions)
                          for field in fields_without_buffers}
@@ -84,13 +90,14 @@ def create_kernel(assignments: AssignmentOrAstNodeList, function_name: str = "ke
 
     if any(FieldType.is_buffer(f) for f in all_fields):
         resolve_buffer_accesses(ast_node, get_base_buffer_index(ast_node), read_only_fields)
+    # TODO think about typing
     resolve_field_accesses(ast_node, read_only_fields, field_to_base_pointer_info=base_pointer_info)
     move_constants_before_loop(ast_node)
     return ast_node
 
 
-def create_indexed_kernel(assignments: AssignmentOrAstNodeList, index_fields, function_name="kernel",
-                          type_info=None, coordinate_names=('x', 'y', 'z')) -> KernelFunction:
+def create_indexed_kernel(assignments: NodeCollection,
+                          config: CreateKernelConfig) -> KernelFunction:
     """
     Similar to :func:`create_kernel`, but here not all cells of a field are updated but only cells with
     coordinates which are stored in an index field. This traversal method can e.g. be used for boundary handling.
@@ -102,33 +109,41 @@ def create_indexed_kernel(assignments: AssignmentOrAstNodeList, index_fields, fu
 
     Args:
         assignments: list of assignments
-        index_fields: list of index fields, i.e. 1D fields with struct data type
-        type_info: see documentation of :func:`create_kernel`
-        function_name: see documentation of :func:`create_kernel`
-        coordinate_names: name of the coordinate fields in the struct data type
+        config: Kernel configuration
     """
-    fields_read, fields_written, assignments = add_types(assignments, type_info, check_independence_condition=False)
+    function_name = config.function_name
+    index_fields = config.index_fields
+    coordinate_names = config.coordinate_names
+    fields_written = assignments.bound_fields
+    fields_read = assignments.rhs_fields
+
     all_fields = fields_read.union(fields_written)
+    # extract the index fields based on the name. The original index field might have been modified
+    index_fields = [idx_field for idx_field in index_fields if idx_field.name in [f.name for f in all_fields]]
+    non_index_fields = [f for f in all_fields if f not in index_fields]
+    spatial_coordinates = {f.spatial_dimensions for f in non_index_fields}
+    assert len(spatial_coordinates) == 1, f"Non-index fields do not have the same number of spatial coordinates " \
+                                          f"Non index fields are {non_index_fields}, spatial coordinates are " \
+                                          f"{spatial_coordinates}"
+    spatial_coordinates = list(spatial_coordinates)[0]
+
+    assignments = assignments.all_assignments
+    assignments = add_types(assignments, config)
 
     for index_field in index_fields:
         index_field.field_type = FieldType.INDEXED
         assert FieldType.is_indexed(index_field)
         assert index_field.spatial_dimensions == 1, "Index fields have to be 1D"
 
-    non_index_fields = [f for f in all_fields if f not in index_fields]
-    spatial_coordinates = {f.spatial_dimensions for f in non_index_fields}
-    assert len(spatial_coordinates) == 1, "Non-index fields do not have the same number of spatial coordinates"
-    spatial_coordinates = list(spatial_coordinates)[0]
-
     def get_coordinate_symbol_assignment(name):
         for idx_field in index_fields:
             assert isinstance(idx_field.dtype, StructType), "Index fields have to have a struct data type"
             data_type = idx_field.dtype
             if data_type.has_element(name):
                 rhs = idx_field[0](name)
-                lhs = TypedSymbol(name, BasicType(data_type.get_element_type(name)))
+                lhs = TypedSymbol(name, data_type.get_element_type(name))
                 return SympyAssignment(lhs, rhs)
-        raise ValueError("Index %s not found in any of the passed index fields" % (name,))
+        raise ValueError(f"Index {name} not found in any of the passed index fields")
 
     coordinate_symbol_assignments = [get_coordinate_symbol_assignment(n)
                                      for n in coordinate_names[:spatial_coordinates]]
@@ -143,8 +158,8 @@ def create_indexed_kernel(assignments: AssignmentOrAstNodeList, index_fields, fu
         loop_body.append(assignment)
 
     function_body = Block([loop_node])
-    ast_node = KernelFunction(function_body, "cpu", "c", make_python_function,
-                              ghost_layers=None, function_name=function_name)
+    ast_node = KernelFunction(function_body, Target.CPU, Backend.C, make_python_function,
+                              ghost_layers=None, function_name=function_name, assignments=assignments)
 
     fixed_coordinate_mapping = {f.name: coordinate_typed_symbols for f in non_index_fields}
 
@@ -170,7 +185,7 @@ def add_openmp(ast_node, schedule="static", num_threads=True, collapse=None, ass
 
     assert type(ast_node) is ast.KernelFunction
     body = ast_node.body
-    threads_clause = "" if num_threads and isinstance(num_threads, bool) else " num_threads(%s)" % (num_threads,)
+    threads_clause = "" if num_threads and isinstance(num_threads, bool) else f" num_threads({num_threads})"
     wrapper_block = ast.PragmaBlock('#pragma omp parallel' + threads_clause, body.take_child_nodes())
     body.append(wrapper_block)
 
@@ -186,10 +201,6 @@ def add_openmp(ast_node, schedule="static", num_threads=True, collapse=None, ass
         except TypeError:
             loop_range = None
 
-        if num_threads is None:
-            import multiprocessing
-            num_threads = multiprocessing.cpu_count()
-
         if loop_range is not None and loop_range < num_threads and not collapse:
             contained_loops = [l for l in loop_to_parallelize.body.args if isinstance(l, LoopOverCoordinate)]
             if len(contained_loops) == 1:
@@ -201,7 +212,22 @@ def add_openmp(ast_node, schedule="static", num_threads=True, collapse=None, ass
                 except TypeError:
                     pass
 
-        prefix = "#pragma omp for schedule(%s)" % (schedule,)
+        prefix = f"#pragma omp for schedule({schedule})"
         if collapse:
-            prefix += " collapse(%d)" % (collapse, )
+            prefix += f" collapse({collapse})"
         loop_to_parallelize.prefix_lines.append(prefix)
+
+
+def add_pragmas(ast_node, pragma_lines, nesting_depth=-1):
+    """Prepends given pragma lines to all loops of specified nesting depth.
+    
+    Args:
+        ast_node: pystencils abstract syntax tree
+        pragma_lines: Iterable of strings containing the pragma lines
+        nesting_depth: Nesting depth of the loops the pragmas should be applied to.
+                       Outermost loop has depth 0.
+                       A depth of -1 indicates the innermost loops.
+    """
+    loop_nodes = iterate_loops_by_depth(ast_node, nesting_depth)
+    for n in loop_nodes:
+        n.prefix_lines += list(pragma_lines)

pystencils/cpu/msvc_detection.py → src/pystencils/cpu/msvc_detection.py

@@ -71,7 +71,7 @@ def normalize_msvc_version(version):
 
 def get_environment_from_vc_vars_file(vc_vars_file, arch):
     out = subprocess.check_output(
-        'cmd /u /c "{}" {} && set'.format(vc_vars_file, arch),
+        f'cmd /u /c "{vc_vars_file}" {arch} && set',
         stderr=subprocess.STDOUT,
     ).decode('utf-16le', errors='replace')