Fix pyobjcryst for windows with (c)python>=3.8. Fixes #33 .

Update doc, add pyproject.toml and add 'packaging' to requirement.

Author: vincefn

CHANGELOG.md

@@ -1,5 +1,12 @@
 # Release notes
 
+## Version 2.2.6
+
+### Fixes
+
+- fix for windows and python>=3.8
+- Fix for matplotlib >=3.7.0 when removing hkl labels
+
 ## Version 2.2.5
 
 ### Changes

README.rst

@@ -17,10 +17,6 @@ INSTALLATION
 ------------
 pyobjcryst is available for Python 3.7 (deprecated), and 3.8 to 3.11.
 
-Note regarding windows: on conda-forge, pyobjcryst 2.2.3 is available
-for python3.7 only, and versions >=2.2.4 are available for python 3.8 and
-3.9 using a `pypy` environment rather than the regular cpython interpreter.
-
 Using conda (recommended)
 ^^^^^^^^^^^^^^^^^^^^^^^^^
 

SConstruct

@@ -52,7 +52,7 @@ def pyconfigvar(name):
 
 # copy system environment variables related to compilation
 DefaultEnvironment(ENV=subdictionary(os.environ, '''
-    PATH PYTHONPATH GIT_DIR
+    PATH PYTHONPATH GIT_DIR HOMEPATH HOMEDRIVE
     CPATH CPLUS_INCLUDE_PATH LIBRARY_PATH LD_RUN_PATH
     LD_LIBRARY_PATH DYLD_LIBRARY_PATH DYLD_FALLBACK_LIBRARY_PATH
     MACOSX_DEPLOYMENT_TARGET LANG

pyproject.toml

@@ -0,0 +1,8 @@
+# pyproject.toml
+[build-system]
+requires = ["setuptools", "numpy"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pyobjcryst"  # as it would appear on PyPI
+version = "2.2.6"

setup.py

@@ -16,7 +16,7 @@
 import platform
 from setuptools import setup
 from setuptools import Extension
-from numpy.distutils.misc_util import get_numpy_include_dirs
+import numpy as np
 
 # Use this version when git data are not available as in a git zip archive.
 # Update when tagging a new release.
@@ -27,7 +27,7 @@
     'libraries': ['ObjCryst'],
     'extra_compile_args': ['-std=c++11', '-DBOOST_ERROR_CODE_HEADER_ONLY'],
     'extra_link_args': [],
-    'include_dirs': get_numpy_include_dirs(),
+    'include_dirs': [np.get_include()],
     'library_dirs': []
 }
 if platform.system() == 'Windows':
@@ -36,6 +36,7 @@
         ext_kws['include_dirs'] += [pjoin(os.environ['CONDA_PREFIX'], 'include'),
                                     pjoin(os.environ['CONDA_PREFIX'], 'Library', 'include')]
         ext_kws['library_dirs'] += [pjoin(os.environ['CONDA_PREFIX'], 'Library', 'lib'),
+                                    pjoin(os.environ['CONDA_PREFIX'], 'Library', 'bin'),
                                     pjoin(os.environ['CONDA_PREFIX'], 'libs')]
         ext_kws['libraries'] = ['libObjCryst']
 elif platform.system() == 'Darwin':
@@ -168,7 +169,7 @@ def getversioncfg():
     url="https://github.com/diffpy/pyobjcryst",
 
     # Required python packages
-    install_requires=['numpy'],
+    install_requires=['numpy', 'packaging'],
     extras_require={'gui': ['ipywidgets', 'jupyter', 'matplotlib', 'ipympl', 'py3dmol'],
                     'doc': ['sphinx', 'm2r2', 'sphinx_py3doc_enhanced_theme',
                             'nbsphinx', 'nbsphinx-link']},

src/extensions/SConscript

@@ -1,11 +1,8 @@
+import numpy as np
 Import('env', 'pyoutput')
 
 # make sure numpy headers are available
-npdirs = pyoutput(
-    'from numpy.distutils.misc_util import get_numpy_include_dirs\n'
-    'print("\\n".join(get_numpy_include_dirs()))')
-npdirs = [d.strip() for d in npdirs.split('\n')]
-env.AppendUnique(CPPPATH=npdirs)
+env.AppendUnique(CPPPATH=[np.get_include()])
 
 # configure the boost_python library, which may have different extensions
 if not (GetOption('clean') or env.GetOption('help')):

src/extensions/SConscript.configure

@@ -1,8 +1,13 @@
 import platform
+from os.path import join as pjoin
 Import('env', 'pyconfigvar', 'pyversion')
 
 # Helper functions -----------------------------------------------------------
 
+env.Append(LIBPATH=pjoin(env['prefix'], 'Library', 'bin'))
+env.Append(LIBPATH=pjoin(env['prefix'], 'Library', 'lib'))
+env.Append(CPPPATH=[pjoin(env['prefix'], 'include')])
+env.Append(CPPPATH=[pjoin(env['prefix'], 'Library', 'include')])
 
 def CheckOptimizerFlag(context, flag):
     ccflags_save = context.env['CCFLAGS']

src/extensions/registerconverters.cpp

@@ -224,8 +224,7 @@ void _deleteMAV(MolAtomVec& mav, size_t i)
 
 /* Exception translation */
 
-PyObject* pyobjcryst_ObjCrystException =
-    PyErr_NewException((char*)"pyobjcryst.ObjCrystException", 0, 0);
+PyObject* pyobjcryst_ObjCrystException;
 
 
 void translateException(const ObjCrystException& e)
@@ -277,6 +276,7 @@ void wrap_registerconverters()
 {
 
     /* Exceptions */
+    pyobjcryst_ObjCrystException = PyErr_NewException((char*)"pyobjcryst.ObjCrystException", 0, 0);
     register_exception_translator<ObjCrystException>(translateException);
     // We want silent exceptions
     ObjCrystException::verbose = false;