sync with master

.github/workflows/github_actions.yml

@@ -1,6 +1,6 @@
 name: CI
 
-on: [push]
+on: #[push]
 
 jobs:
   build:

.github/workflows/unittest.yml

@@ -0,0 +1,36 @@
+# This workflow will install Python dependencies, run tests and lint with a single version of Python
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: self hosted CI
+
+on:
+  push:
+    branches: [ "master" ]
+  pull_request:
+    branches: [ "master" ]
+
+permissions:
+  contents: read
+
+jobs:
+  build:
+
+    runs-on: self-hosted
+
+    steps:
+    - uses: actions/checkout@v3
+    - name: Install dependencies
+      run: |
+        python3 -m pip install --upgrade pip
+        pip3 install flake8 pytest coverage
+    - name: Build GPU4PySCF
+      run: |
+        export CUDA_HOME=/usr/local/cuda
+        export PATH=${CUDA_HOME}/bin:${PATH}
+        export LD_LIBRARY_PATH=${CUDA_HOME}/lib64:$LD_LIBRARY_PATH
+        sh build.sh
+    - name: Test with pytest
+      run: |
+        echo $GITHUB_WORKSPACE
+        export PYTHONPATH="${PYTHONPATH}:$GITHUB_WORKSPACE"
+        coverage run -m pytest

CONTRIBUTING.md

@@ -0,0 +1,52 @@
+# Contributing Guidelines
+
+We welcome contributions from everyone. Please follow the guidelines below when
+adding features to the library for PySCF functions running on GPU devices.
+
+## Principles
+
+* Functions in GPU4PySCF are meant to be performance-optimized versions of
+  the features implemented in PySCF. The primary focus of this library is on
+  performance. It is understandable and acceptable to have some API differences
+  and incompatibilities with the PySCF CPU code.
+
+* GPU4PySCF functions may process input data or objects created by PySCF. It is
+  important to consider this possibility and perform necessary data type
+  conversions in GPU4PySCF functions. However, the data or objects produced by
+  GPU4PySCF do not need to be directly consumed by PySCF functions. In other
+  words, you only need to ensure that GPU4PySCF supports PySCF functions and not
+  the other way around.
+
+* GPU4PySCF uses CuPy arrays as the default array container. Please ensure that
+  functions in GPU4PySCF can handle any possible mixing of CuPy and NumPy
+  arrays, as many NumPy ufunc operations do not support this mixing.
+
+## Naming Conventions
+
+* If the GPU module has a corresponding one in PySCF, please consider using
+  the same function names and similar function signatures.
+
+## Additional Suggestions
+
+* If applicable, Please consider providing the `to_cpu` method to convert the
+  GPU4PySCF object to the corresponding PySCF object, and also providing the
+  `to_gpu` method in the corresponding classes in PySCF.
+
+* Inheriting classes from the corresponding classes in PySCF is not required.
+  If you choose to inherit classes from PySCF, please mute the unsupported
+  methods. You can overwrite the unsupported methods with a dummy method that
+  raise a `NotImplementedError`. Alternatively, you can assign the Python
+  keyword `None` or `NotImplemented` to these methods.
+
+* When writing unit tests, please consider including tests:
+  - To verify the values returned by the functions against the corresponding values in PySCF.
+  - To ensure proper handling of data conversions for those produced by PySCF CPU code.
+
+* While examples or documentation are not mandatory, it is highly recommended to
+  include examples of how to invoke the new module.
+
+* CUDA compute capability 70 (sm_70) is required. Please avoid using features
+  that are only available on CUDA compute capability 80 or newer. The CUDA code
+  should be compiled and run using CUDA 11 and CUDA 12 toolkits.
+
+Thank you for your contributions!

examples/18-ccsd.py

@@ -0,0 +1,27 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+import numpy as np
+import pyscf
+from gpu4pyscf.cc import ccsd_incore
+
+mol = pyscf.M(
+    atom = 'Vitamin_C.xyz',
+    basis = 'cc-pvdz',
+    verbose=5)
+
+mf = mol.RHF().run()
+mf.with_df = None
+e_tot = ccsd_incore.CCSD(mf).kernel()

gpu4pyscf/__init__.py

@@ -1,6 +1,6 @@
 from . import lib, grad, hessian, solvent, scf, dft
 
-__version__ = '0.6.17'
+__version__ = '0.7.0'
 
 # monkey patch libxc reference due to a bug in nvcc
 from pyscf.dft import libxc