Release v1.2.1 (first release under Apache 2.0) (#292)

* release v1.2.1 under Apache 2.0

* update readme

Author: wxj6000

README.md

@@ -41,20 +41,21 @@ The package also provides multiple dockerfiles in ```dockerfiles```. One can use
 Features
 --------
 - Density fitting scheme and direct SCF scheme;
-- SCF, analytical Gradient, and analytical Hessian calculations for Hartree-Fock and DFT;
+- SCF, analytical gradient, and analytical Hessian calculations for Hartree-Fock and DFT;
 - LDA, GGA, mGGA, hybrid, and range-separated functionals via [libXC](https://gitlab.com/libxc/libxc/-/tree/master/);
 - Spin-conserved and spin-flip TDA and TDDFT for excitated states
 - Geometry optimization and transition state search via [geomeTRIC](https://geometric.readthedocs.io/en/latest/);
 - Dispersion corrections via [DFTD3](https://github.com/dftd3/simple-dftd3) and [DFTD4](https://github.com/dftd4/dftd4);
 - Nonlocal functional correction (vv10) for SCF and gradient;
 - ECP is supported and calculated on CPU;
 - PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix;
-- Unrestricted Hartree-Fock and Unrestricted DFT, gradient, and Hessian;
+- Unrestricted Hartree-Fock and unrestricted DFT, gradient, and Hessian;
 - MP2/DF-MP2 and CCSD (experimental);
 - Polarizability, IR, and NMR shielding (experimental);
 - QM/MM with PBC;
 - CHELPG, ESP, and RESP atomic charge;
-- Multi-GPU for density fitting (experimental)
+- Multi-GPU for both direct SCF and density fitting (experimental)
+- SCF and DFT with periodic boundary condition (experimental)
 
 Limitations
 --------

gpu4pyscf/__init__.py

@@ -12,6 +12,6 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-__version__ = '1.2.0'
+__version__ = '1.2.1'
 
 from . import lib, grad, hessian, solvent, scf, dft

setup.py

@@ -1,21 +1,17 @@
-#!/usr/bin/env python
-
-# gpu4pyscf is a plugin to use Nvidia GPU in PySCF package
+# Copyright 2021-2024 The PySCF Developers. All Rights Reserved.
 #
-# Copyright (C) 2022 Qiming Sun
+# 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
 #
-# 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# 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.
+# 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.
 #
-# 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 os
 import sys
@@ -28,10 +24,10 @@
 from distutils.util import get_platform
 
 NAME = 'gpu4pyscf'
-AUTHOR = 'Qiming Sun'
-AUTHOR_EMAIL = 'osirpt.sun@gmail.com'
+AUTHOR = 'PySCF developers'
+AUTHOR_EMAIL = None
 DESCRIPTION = 'GPU extensions for PySCF'
-LICENSE = 'GPLv3'
+LICENSE = 'Apache-2.0'
 URL = None
 DOWNLOAD_URL = None
 CLASSIFIERS = None