Merge branch 'master' into dmd

f2py/MANIFEST.in

@@ -0,0 +1,4 @@
+include expro/expro.f90
+include expro/expro_util.f90
+include expro/expro_pycomm.f90
+include geo/geo.f90

f2py/pygacode/__init__.py

@@ -31,4 +31,4 @@ def gapystr_set(s, l=10, n=200):
    __all__.extend(list(tmp.keys()))
 except:
    # Not using pygacode
-   pass   
+   pass

f2py/pyproject.toml

@@ -1,13 +1,18 @@
 [build-system]
-requires = ['setuptools','wheel','numpy']
+requires = [
+    'setuptools>=41.2.0', 'wheel',
+    'oldest-supported-numpy; python_version=="3.8"',
+    'numpy>=2.0.2; python_version>="3.9"',
+    'numpy>=2.1.3; python_version>="3.10"',
+    'meson; python_version>="3.12"',
+]
+build-backend = 'setuptools.build_meta'
 
 [project]
 name = 'pygacode'
-version = '1.0.1'
+version = '1.0.2'
 description = 'Python-GACODE'
-license = {text = 'MIT'}
-requires-python = ">=3.8"
-
-[project.urls]
-Homepage = "https://gacode.io"
-
+license = { text = 'MIT' }
+requires-python = '>=3.8'
+urls = { Homepage = 'https://gacode.io' }
+dependencies = ['numpy']

f2py/setup.py

@@ -1,10 +1,46 @@
-from numpy.distutils.core import setup,Extension
+from setuptools import Extension, setup
+from setuptools.command.build_ext import build_ext
+from importlib.machinery import EXTENSION_SUFFIXES
+import os
+import shutil
+import sys
+import subprocess
+import sysconfig
+
+
+class F2PyExtension(Extension):
+    def __init__(self, name, fortran_sources, **kwargs):
+        super().__init__(name, sources=[], **kwargs)
+        self.fortran_sources = fortran_sources
+
+
+class BuildF2PyExtension(build_ext):
+    def build_extension(self, ext):
+        output_module = ext.name
+        env = os.environ.copy()
+        if sys.version_info < (3, 12):
+            env["SETUPTOOLS_USE_DISTUTILS"] = "1"
+        subprocess.check_call([
+            "f2py", "-c", "-m", output_module, *ext.fortran_sources
+        ], env=env)
+
+        ext_suffix = sysconfig.get_config_var("EXT_SUFFIX")
+        lib_name = f"{output_module}{ext_suffix}"
+
+        ext_path = self.get_ext_fullpath(ext.name)
+        ext_dir = os.path.dirname(ext_path)
+        if not os.path.exists(ext_dir):
+            os.makedirs(ext_dir)
+
+        shutil.move(lib_name, ext_path)
+
+
+ext = F2PyExtension('gacode_ext',
+                    fortran_sources=['expro/expro.f90',
+                                     'expro/expro_util.f90',
+                                     'expro/expro_pycomm.f90',
+                                     'geo/geo.f90'])
 
-ext = Extension('gacode_ext',
-                 sources=['expro/expro.f90',
-                          'expro/expro_util.f90',
-                          'expro/expro_pycomm.f90',
-                          'geo/geo.f90'])
 
 setup(py_modules=['pygacode.gacodefuncs',
                   'pygacode.gacodeinput'],
@@ -16,6 +52,6 @@
                 'pygacode.neo',
                 'pygacode.profiles_gen'],
       package_data={'pygacode.test': ['input.gacode']},
-      ext_modules=[ext]
+      ext_modules=[ext],
+      cmdclass={'build_ext': BuildF2PyExtension},
       )
-

platform/build/make.inc.GFORTRAN_OSX_BREW

@@ -0,0 +1,37 @@
+#---------------------------------------------------
+# OSX,gfortran+openmpi from Homebrew
+# 
+# /bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"
+# brew install gcc open-mpi netcdf netcdf-fortran fftw
+#---------------------------------------------------
+
+IDENTITY="OSX gfortran+openmpi from Homebrew"
+
+MAKE = make
+
+MF90 = mpif90
+
+# Compilers and flags
+
+FC  = ${MF90} -std=f2008 -fall-intrinsics -I$(FFTW_INC) -I$(GACODE_ROOT)/modules -J$(GACODE_ROOT)/modules -I/opt/local/include -fPIC
+F77 = ${MF90} -w -fallow-argument-mismatch
+
+FOMP	= -fopenmp
+FMATH	= -fdefault-real-8 -fdefault-double-8
+FOPT	= -O3 -m64 -framework Accelerate
+FDEBUG	= -Wall -g -fcheck=all -fbacktrace -fbounds-check -O0 -Wextra -finit-real=nan -Wunderflow -ffpe-trap=invalid,zero,overflow
+#F2PY    = f2py-2.7
+
+# System libraries
+
+LMATH = -L$(BREW_LIB) -lfftw3
+NETCDF = -L$(BREW_LIB) -lnetcdff -lnetcdf
+
+# Archive
+
+ARCH = ar cr
+
+ifdef FANN_ROOT
+   # neural net libraries
+   NN_LIB=-L$(GACODE_ROOT)/../neural/ -I$(GACODE_ROOT)/../neural/ -lbrainfuse -lfann
+endif

platform/env/env.GFORTRAN_OSX_BREW

@@ -0,0 +1,6 @@
+#!/bin/sh
+
+export BREW_LIB=$(brew --prefix)/lib
+export LD_LIBRARY_PATH=$(brew --prefix)/lib:$LD_LIBRARY_PATH
+export FFTW_INC=$(brew --prefix fftw)/include
+export NETCDF_INC=$(brew --prefix netcdf)/include

platform/exec/exec.GFORTRAN_OSX_BREW

@@ -0,0 +1,17 @@
+#!/bin/sh
+# GACODE Parallel execution script (GFORTRAN_OSX_MACPORTS)
+#
+# NOTES:
+# Used mpich2-1.0.3, so use mpirun rather than mpiexec
+
+simdir=${1}
+nmpi=${2}
+exec=${3}
+nomp=${4}
+numa=${5}
+mpinuma=${6}
+
+echo $simdir
+
+cd $simdir
+export OMP_NUM_THREADS=$nomp ; mpiexec --oversubscribe -np $nmpi $exec