Merge pull request #427 from ExcitedStates/fix_macos_test

Edit test to fix macOS issues

.github/workflows/main.yml

@@ -17,14 +17,12 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        os: ['ubuntu-latest', 'macos-latest', 'windows-latest']
+        os: ['ubuntu-latest', 'macos-13', 'windows-latest']
         python-version: ['3.9', '3.10']
     steps:
       - uses: actions/checkout@v2
-      - uses: conda-incubator/setup-miniconda@v2
+      - uses: conda-incubator/setup-miniconda@v3
         with:
-          miniconda-version: ${{ runner.os == 'macOS' && 'latest' || null }}
-          auto-update-conda: true
           channels: anaconda,ibmdecisionoptimization
           auto-activate-base: false
           python-version: ${{ matrix.python-version }}

README.md

@@ -16,13 +16,18 @@ Electron density maps obtained from high-resolution X-ray diffraction data are a
 
 3) Create the Conda environment using the downloaded file:
 
-   conda env create -f <QFIT-ENV-FILE>
+   conda env create -f enviornment.yml
 
 4) After creating the Conda environment, activate it:
 
    conda activate qfit
 
-5) Finally, install qFit:
+5) If you installing on M1 Mac:
+
+     conda activate qfit; conda env config vars set CONDA_SUBDIR=osx-64; conda deactivate
+     conda activate qfit
+
+7) Finally, install qFit:
 
    pip install .
 

_version.py

@@ -0,0 +1 @@
+__version__ = "0.0.0"

environment.yml

@@ -4,7 +4,6 @@ channels:
   - conda-forge
 
 dependencies:
-  - libblas[build=*mkl]
   - numpy>=1.20,<2
   - scipy>=1.0
   - cvxpy

pyproject.toml

@@ -1,10 +1,10 @@
 [build-system]
-# Minimum requirements for the build system to execute.
 requires = [
-	"setuptools",  # PEP 508 specifications.
-	"wheel",       # PEP 508 specifications.
-	"setuptools_scm",
-	"numpy>=1.20,<2",
-	"cvxpy",
-	"pyscipopt",
+    "setuptools",
+    "wheel",
+    "setuptools_scm",
+    "numpy>=1.20,<2",
+    "cvxpy",
+    "pyscipopt",
 ]
+build-backend = "setuptools.build_meta"

setup.py

@@ -37,8 +37,8 @@ def main():
     setup(
         name="qfit",
         use_scm_version=True,
-        author="Blake Riley, Stephanie A. Wankowicz, Gydo C.P. van Zundert, Saulo H.P. de Oliveira, and Henry van den Bedem",
-        author_email="saulo@stanford.edu",
+        author="Stephanie A. Wankowicz, Blake Riley, Gydo C.P. van Zundert, Saulo H.P. de Oliveira, and Henry van den Bedem",
+        author_email="mullane.stephanie@gmail.com",
         project_urls={"Documentation": "https://github.com/ExcitedStates/qfit-3.0/"},
         package_dir=package_dir,
         packages=packages,