Release 0.1.11 (#81)

Author: fishjojo

.github/workflows/ci.yml

@@ -14,7 +14,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-latest]
-        python-version: ["3.10","3.12"]
+        python-version: ["3.11","3.12","3.13"]
     environment: ci
     steps:
       - uses: actions/checkout@v4

.github/workflows/install_pyscf.sh

@@ -7,6 +7,6 @@ pip install pytest-cov
 pip install numpy
 pip install scipy
 pip install h5py
-pip install 'jaxlib==0.4.35'
-pip install 'jax==0.4.35'
-pip install 'pyscf>=2.3'
+pip install 'jaxlib==0.7.0'
+pip install 'jax==0.7.0'
+pip install 'pyscf==2.10.0'

.github/workflows/publish_cuda_plugin.yml

@@ -30,7 +30,6 @@ jobs:
             /opt/python/cp311-cp311/bin/pip install --upgrade pip setuptools wheel auditwheel && \
             ln -s /opt/python/cp311-cp311/bin/python3 /usr/local/bin/python3 && \
             cd pyscfadlib && \
-            python3 build/build.py build --python_version=3.10 && \
             python3 build/build.py build --python_version=3.11 && \
             python3 build/build.py build --python_version=3.12 && \
             python3 build/build.py build --python_version=3.13 && \
@@ -54,7 +53,6 @@ jobs:
             /opt/python/cp311-cp311/bin/pip install --upgrade pip setuptools wheel auditwheel && \
             ln -s /opt/python/cp311-cp311/bin/python3 /usr/local/bin/python3 && \
             cd pyscfadlib && \
-            python3 build/build.py build --python_version=3.10 --target_cpu=aarch64 && \
             python3 build/build.py build --python_version=3.11 --target_cpu=aarch64 && \
             python3 build/build.py build --python_version=3.12 --target_cpu=aarch64 && \
             python3 build/build.py build --python_version=3.13 --target_cpu=aarch64 && \

.github/workflows/run_test.sh

@@ -9,9 +9,16 @@ coverage erase
 
 MODULES=("scipy" "gto" "scf" "dft" "cc" "fci" "gw" "mp" "tdscf" "lo" "pbc")
 
+FAILED=0
+
 for mod in "${MODULES[@]}"; do
-    pytest "./pyscfad/$mod" --cov=pyscfad --cov-report=xml --verbosity=1 --durations=5 --cov-append
+    pytest "./pyscfad/$mod" --cov=pyscfad --cov-report=xml --verbosity=1 --durations=5 --cov-append || FAILED=1
 done
 
 #coverage report -m
 coverage xml
+
+if [ "$FAILED" -ne 0 ]; then
+    echo "One or more test modules failed."
+    exit 1
+fi

.pylintrc

@@ -163,6 +163,7 @@ disable=abstract-method,
         consider-using-in,
         invalid-unary-operand-type,
         unnecessary-lambda-assignment,
+        unbalanced-tuple-unpacking,
 
 
 [REPORTS]

CHANGELOG.md

@@ -1,5 +1,18 @@
 # Change log
 
+## pyscfad 0.1.11 (August 13, 2025)
+
+* Changes
+  * Drop support to Python 3.10.
+  * Updata for compatibility with pyscf 2.10.
+  * Updata for compatibility with jax 0.7.
+  * Add int3c2e auxiliary basis response.
+  * Update rcut estimation for lattice sum.
+
+* Bug fixes
+  * Fix optimized DF-CCSD(T)
+  * Fix implicit differentiation for PBC methods
+
 ## pyscfad 0.1.10 (April 12, 2025)
 
 * Changes

README.md

@@ -35,8 +35,8 @@ The dependent C library `pyscfadlib` can be compiled from source following the i
 `pyscfad` depends on
 `numpy`, `scipy`,
 `pyscf>=2.3.0`,
-`pyscfadlib>=0.1.4`, and
-`jax==0.4.35`.
+`pyscfadlib>=0.1.11`, and
+`jax==0.7.0`.
 
 Citing PySCFAD
 --------------

pyscfad/__init__.py

@@ -1,3 +1,17 @@
+# Copyright 2021-2025 Xing Zhang
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
 """
 PySCF with auto-differentiation
 """

pyscfad/_src/__init__.py

@@ -0,0 +1,14 @@
+# Copyright 2021-2025 Xing Zhang
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+

pyscfad/_src/_config.py

@@ -1,3 +1,17 @@
+# Copyright 2021-2025 Xing Zhang
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+
 class _Config:
     def __init__(self):
         self.values = {}