Recipe Debugging

.conda/build.sh

@@ -2,5 +2,5 @@
 make
 
 # Build cython wrapper
-$PYTHON setup.py install
+make install
 

.conda/meta.yaml

@@ -1,13 +1,13 @@
 # For conda build
 package:
   name: pydqed
-  version: '1.0.3'
+  version: '1.0.4'
 
 source:
   path: ../
 
 build:
-  number: {{ environ.get('GIT_DESCRIBE_NUMBER', 0) }}
+  string: py{{ CONDA_PY }}h{{ PKG_HASH }}npy{{ NPY_VER }}_{{ PKG_BUILDNUM }}
 
 
 requirements:
@@ -35,4 +35,4 @@ test:
 about:
   home: http://github.com/ReactionMechanismGenerator/PyDQED
   license: MIT
-  summary: "A Python wrapper to the DQED bounded constrained nonlinear optimization code."
+  summary: "Python wrapper to the DQED bounded constrained nonlinear optimization code."

.github/workflows/build_package.yml

@@ -15,8 +15,28 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, macos-13, macos-latest, windows-latest]
+        os: [ubuntu-latest, macos-13, macos-latest]
+        numpy-version: ["1.21", "1.22", "1.23", "1.24", "1.25", "1.26", "2.0"]
+        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        exclude:
+          - numpy-version: "1.21"
+            python-version: "3.10"
+          - numpy-version: "1.21"
+            python-version: "3.11"
+          - numpy-version: "1.22"
+            python-version: "3.11"
+          - numpy-version: "1.21"
+            python-version: "3.12"
+          - numpy-version: "1.22"
+            python-version: "3.12"
+          - numpy-version: "1.23"
+            python-version: "3.12"
+          - numpy-version: "1.24"
+            python-version: "3.12"
+          - numpy-version: "1.25"
+            python-version: "3.12"
     runs-on: ${{ matrix.os }}
+    name: Build ${{ matrix.os }} Python ${{ matrix.python-version }} Numpy ${{ matrix.numpy-version }}
     defaults:
       run:
         shell: bash -l {0}
@@ -42,8 +62,7 @@ jobs:
           : "${CONDA_TOKEN:=default_value}"
           echo "CONDA_TOKEN=$CONDA_TOKEN" >> $GITHUB_ENV
           conda config --add channels conda-forge
-          conda config --add channels rmg
-          conda build --token $CONDA_TOKEN --user rmg .
+          CONDA_NPY=${{ matrix.numpy-version }} CONDA_PY=${{ matrix.python-version }} conda build --token $CONDA_TOKEN --user rmg .
   result:
     if: ${{ always() }}
     runs-on: ubuntu-latest

Makefile

@@ -5,23 +5,24 @@
 ################################################################################
 
 
-CFLAGS=-fPIC -fallow-argument-mismatch -O3
+CFLAGS=-fPIC -O3
+FFLAGS=-fallow-argument-mismatch
 
 all: DQED cython
 
 cython:
-	python setup.py build_ext --build-lib . --build-temp build --pyrex-c-in-temp
+	pip install -e .
 
 install:
-	python setup.py install
+	pip install .
 
 DQED: libdqed.a
 
 libdqed.a: dqed.o
 	ar rcs libdqed.a dqed.o
 
 dqed.o: dqed.f90
-	$(F90) $(CFLAGS) -c dqed.f90 -o dqed.o
+	$(F90) $(CFLAGS) $(FFLAGS) -c dqed.f90 -o dqed.o
 
 clean: clean-DQED clean-cython
 	rm -rf build
@@ -30,8 +31,7 @@ clean-DQED:
 	rm -f dqed.o libdqed.a
 
 clean-cython:
-	python setup.py clean --build-temp build
-	rm -f *.so *.pyc *.o *.c *.html
+	rm -rf *.so *.pyc *.o *.c *.html build
 
 help:
 	@echo ""

README.md

@@ -2,14 +2,15 @@
 ## Python wrapper for the DQED constrained nonlinear optimization code
 
 > [!WARNING]  
-> PyDQED is currently abandonware. The ReactionMechanismGenerator organization no longer has developers capable of maintaining it.
+> PyDQED is no longer receiving updates. The ReactionMechanismGenerator organization has no 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.
 
 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 .`.
+Installation instructions in the documentation directory are _not_ up to date.
 
-What follows is the original content of the README, slighly updated to removed erroneous instructions and dead links.
+What follows is the original content of the README, slightly updated to removed erroneous instructions and dead links.
 
 # Introduction
 
@@ -48,5 +49,5 @@ make
 This command will build PyDQED in-place, rather than installing it to your Python package directory.
 If you wish to formally install PyDQED, run the following command from the base package directory after the `make` command (you may need root privileges for this):
 ```
-python setup.py install
+pip install .
 ```

pydqed.pyx

@@ -45,7 +45,7 @@ import numpy
 cimport numpy
 cimport cython
 
-__version__ = '1.0.1'
+__version__ = '1.0.4'
 ################################################################################
 
 # Expose the (double-precision) DQED function prototype to this module

setup.py

@@ -51,8 +51,8 @@
 
 # Run the setup command
 setup(
-    name="PyDQED",
-    version="1.0.3",
+    name="pydqed",
+    version="1.0.4",
     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",