Merge remote-tracking branch 'origin/libfortran-update'

.conda/build.sh

@@ -0,0 +1,6 @@
+# Compile solver
+make
+
+# Build cython wrapper
+$PYTHON setup.py install
+

.conda/meta.yaml

@@ -0,0 +1,37 @@
+# For conda build
+package:
+  name: pydqed
+  version: '1.0.3'
+
+source:
+  path: ../
+
+build:
+  number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }}
+
+
+requirements:
+  build:
+    - {{ compiler('c') }} # [unix]
+    - {{ compiler('fortran') }} # [unix]
+  host:
+    - python 3.7
+    - cython
+    - numpy
+    - setuptools
+  run:
+    - python 3.7
+    - {{ pin_compatible('numpy') }}
+
+test:
+  source_files:
+    - test.py
+  imports:
+    - pydqed
+  commands:
+    - python test.py
+
+about:
+  home: http://github.com/ReactionMechanismGenerator/PyDQED
+  license: MIT
+  summary: "A Python wrapper to the DQED bounded constrained nonlinear optimization code."

Makefile

@@ -4,9 +4,8 @@
 #
 ################################################################################
 
-F90=gfortran
 
-CFLAGS=-fPIC -O3
+CFLAGS=-fPIC -fallow-argument-mismatch -O3
 
 all: DQED cython
 

README.rst

@@ -1,3 +1,22 @@
+.. warning::
+    PyDQED is currently abandonware. The ReactionMechanismGenerator
+    organization no longer has developers capable of maintaining it.
+
+    The usage documentation is still relevant but no new updates will be
+    released and we are unable to fix any bugs.
+
+    We will continue to release conda packages for PyDQED as long as possible.
+    The current version (as of 5/2/2023) was built with libgfortran-ng 12 (or just libgfortran 5 for Mac) and
+    Python 3.7 - it is likely in the future that this will no longer work properly
+    and need to be fixed.
+
+    To build PyDQED, clone this repository, install the dependencies (find them
+    with conda search -c rmg PyDQED), upgrade whichever are causing problems,
+    then navigate to the .conda directory and run "conda build ."
+
+    Good Luck,
+    Jackson (@JacksonBurns)
+
 ******************************************************************************
 PyDQED - A Python wrapper for the DQED constrained nonlinear optimization code
 ******************************************************************************

setup.py

@@ -35,27 +35,29 @@
 
 # Turn on HTML annotation file generation
 import Cython.Compiler.Options
+
 Cython.Compiler.Options.annotate = True
 
 # The Cython extension modules to compile
 ext_modules = [
     Extension(
-        'pydqed', 
-        ['pydqed.pyx'], 
-        include_dirs=['.', numpy.get_include()], 
-        libraries=['gfortran','quadmath'], 
-        extra_objects=['dqed.o'],
+        "pydqed",
+        ["pydqed.pyx"],
+        include_dirs=[".", numpy.get_include()],
+        libraries=["gfortran", "quadmath"],
+        extra_objects=["dqed.o"],
     ),
 ]
 
 # Run the setup command
-setup(name='PyDQED',
-    version='1.0.1',
-    description='A Python wrapper to the DQED bounded constrained nonlinear optimization code',
-    author='Joshua W. Allen and the Reaction Mechanism Generator Team',
-    author_email='rmg_dev@mit.edu',
-    url='http://github.com/ReactionMechanismGenerator/PyDQED/',
-    py_modules=['pydqed'],
-    cmdclass = {'build_ext': build_ext},
-    ext_modules = ext_modules
+setup(
+    name="PyDQED",
+    version="1.0.3",
+    description="A Python wrapper to the DQED bounded constrained nonlinear optimization code",
+    author="Joshua W. Allen and the Reaction Mechanism Generator Team",
+    author_email="rmg_dev@mit.edu",
+    url="http://github.com/ReactionMechanismGenerator/PyDQED/",
+    py_modules=["pydqed"],
+    cmdclass={"build_ext": build_ext},
+    ext_modules=ext_modules,
 )