release v0.1.2 (#12)

fishjojo · Mar 14, 2023 · 7f38ff2 · 7f38ff2
1 parent a5d4e7e
commit 7f38ff2
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Showing 5 changed files with 13 additions and 9 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -8,7 +8,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-18.04]
-        python-version: [3.7, 3.8, 3.9]
+        python-version: ["3.7", "3.8", "3.9", "3.10", "3.11"]
     environment: ci
     steps:
       - uses: actions/checkout@v2

diff --git a/.github/workflows/install_pyscf.sh b/.github/workflows/install_pyscf.sh
@@ -1,8 +1,9 @@
 #!/usr/bin/env bash
 python -m pip install --upgrade pip
 pip install wheel
-pip install numpy scipy h5py 
-pip install 'jaxlib<0.3.14' 'jax<0.3.14' jaxopt 
+pip install numpy scipy h5py
+pip install typing_extensions
+pip install jaxlib jax jaxopt
 pip install pytest pytest-cov
 
 #pyscf

diff --git a/.github/workflows/run_test.sh b/.github/workflows/run_test.sh
@@ -2,9 +2,9 @@
 export OMP_NUM_THREADS=1
 export PYTHONPATH=$(pwd):$(pwd)/pyscf:$PYTHONPATH
 # preload MKL
-if [[ -n "${MKLROOT}" ]]; then
-  export LD_PRELOAD=$MKLROOT/lib/intel64/libmkl_avx2.so:$MKLROOT/lib/intel64/libmkl_sequential.so:$MKLROOT/lib/intel64/libmkl_core.so
-fi
+#if [[ -n "${MKLROOT}" ]]; then
+#  export LD_PRELOAD=$MKLROOT/lib/intel64/libmkl_avx2.so:$MKLROOT/lib/intel64/libmkl_sequential.so:$MKLROOT/lib/intel64/libmkl_core.so
+#fi
 echo "pyscfad = True" >> $HOME/.pyscf_conf.py
 echo "pyscf_numpy_backend = 'jax'" >> $HOME/.pyscf_conf.py
 echo "pyscf_scipy_linalg_backend = 'pyscfad'" >> $HOME/.pyscf_conf.py

diff --git a/LICENSE b/LICENSE
@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2021 Xing Zhang
+Copyright (c) 2021-2023 Xing Zhang
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

diff --git a/setup.py b/setup.py
@@ -66,8 +66,9 @@ def run(self):
     install_requires=[
         'numpy>=1.17',
         'scipy',
-        'jax>=0.1.65,<0.3.14',
-        'jaxlib>=0.1.65,<0.3.14',
+        'jax>=0.3.25',
+        'jaxlib>=0.3.25',
+        'typing_extensions',
         'jaxopt>=0.2',
         'pyscf @ git+https://github.com/fishjojo/pyscf.git@ad#egg=pyscf',
         'pyscf-properties @ git+https://github.com/fishjojo/properties.git@ad',
@@ -83,6 +84,8 @@ def run(self):
         "Programming Language :: Python :: 3.7",
         "Programming Language :: Python :: 3.8",
         "Programming Language :: Python :: 3.9",
+        "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11",
     ],
     zip_safe=False,
 )