gpu4pyscf 1.2.0__tar.gz → 1.3.0__tar.gz

gpu4pyscf-1.3.0/CHANGELOG

@@ -0,0 +1,98 @@
+v1.3.0 (2025-01-07)
+-------------------
+* New Features
+  - PBC analytical Fourier transform on GPU
+* Improvements
+  - Optimized computation efficiency and memory footprint for density fitting Hessian
+  - Support pickle serialization for most classes (SCF, DF, PCM, etc.)
+  - Efficiency of moving CuPy arrays between GPU cards
+
+
+v1.2.1 (2024-12-20)
+-------------------
+* New Features
+  - Change the license from GPL v3.0 to Apache 2.0
+  - Multi-GPU support for SCF, Gradients, and Hessian computation using AO-direct algorithm
+  - Add PBC HF and DFT with k-points, UHF/UKS, and density fitting
+* Improvements
+  - Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom
+  - Fix numerical instability in complex-valued TDHF diagonalization
+  - Improve PCM and QMMM with int1e_grids kernel
+  - Support non-symmetric int3c2e integral
+  - Optimize Hessian calculation with direct SCF
+  - Improve the numerical stability of int3c2e for point charge
+  - Add CI workflow for multi-GPU
+* Fixes
+  - Fix non-contiguous array error in p2p transfer between GPUs.
+  - Fix bugs in NMR calculations
+
+
+v1.2.0 (2024-12-09)
+-------------------
+* New Features
+  - Spin-conserved TDA and TDDFT methods
+  - Spin-flip TDA method.
+  - J-engine using McMuchie-Davidson integral algorithm
+  - Support multi-GPU density fitting energy, gradients and Hessian computation.
+  - Second order SCF solver
+* Improvements
+  - Support non-hermitian density matrix in J/K builder
+  - Secondary grids for CPHF solver
+  - 3-center integral computation efficiency for gradients and hessian
+  - One-electron Coulomb integrals against point charges and Gaussian charge distributions on grids.
+  - Automatically apply SCF initial guess from existing wavefunction
+
+
+v1.1.0 (2024-10-29)
+-------------------
+* New Features
+  - Add esp charge and resp charge by @wxj6000 in #208
+  - New Rys kernel by @sunqm in #221
+  - Optimize nuclear gradients using new Rys kernel by @sunqm in #224
+  - GPU kernel for analytical hessian by @sunqm in #227
+  - Add QM/MM by @MoleOrbitalHybridAnalyst in #218
+* Improvements
+  - Improved compatiability with pyscf 2.7.0 by @wxj6000 in #216
+  - Add skipping SCF cycles by @kvkarandashev in #229
+  - Skip building gint, gvhf, ... when building libxc by @wxj6000 in #210
+* Bugfix
+  - Typo in build_wheels.sh by @wxj6000 in #209
+  - Typo in dft_driver.py by @wxj6000 in #220
+  - Bugfix: cusolver error when specifying gpu by @wxj6000 in #213
+  - Bugfix: error in int2c2e by @wxj6000 in #212
+  - Bugfix: inconsistent gradient with CPU. Improved to_cpu, uks gradient, and grid_response by @wxj6000 in #230
+  - Bugfix: recompute int3c2e in DF UHF by @wxj6000 in #226
+  - New Contributors
+  - @MoleOrbitalHybridAnalyst made their first contribution in #218
+  - @kvkarandashev made their first contribution in #229
+
+
+v1.0.2 (2024-09-03)
+-------------------
+* Bugfix: append data in h5 file by @wxj6000 in #200
+* Support customized CHELPG radii by @wxj6000 in #202
+* Add cupy installation guide for developer installation instructions by @henryw7 in #204
+* Bugfix: save density when spin unrestricted by @wxj6000 in #205
+* Add chkfile support for pysisyphus by @henryw7 in #203
+
+
+v1.0.1 (2024-08-24)
+-------------------
+* Bugfix in rks.reset by @wxj6000 in #191. The bug leads to the failure of geometry optimization with direct SCF (#190)
+* Bugfix when CUDA unified memory is disabled. Removed CUDA unified memory in libxc, and reduced the overhead in calling libxc @wxj6000 in #180, #189
+* Bugfix and Improvement in opt_driver by @wxj6000 in #187 #197
+* Support SMD in opt_driver and dft driver @liuyu-chem1996 in #196
+* Support thermo calculation in dft_driver @liuyu-chem1996 in #192
+
+
+v1.0.0 (2024-07-23)
+-------------------
+Released features:
+* Density fitting scheme and direct SCF scheme
+* SCF, analytical gradient, and analytical Hessian calculations for Hartree-Fock and DFT
+* Spin-conserved and spin-flip TDA and TDDFT for excitated states
+* Nonlocal functional correction (vv10) for SCF and gradient
+* PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix
+* Unrestricted Hartree-Fock and unrestricted DFT, gradient, and Hessian
+* MP2/DF-MP2 and CCSD (experimental)
+* Polarizability, IR, and NMR shielding (experimental)

gpu4pyscf-1.3.0/LICENSE

@@ -0,0 +1,201 @@
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gpu4pyscf-1.3.0/PKG-INFO

@@ -0,0 +1,7 @@
+Metadata-Version: 2.1
+Name: gpu4pyscf
+Version: 1.3.0
+Summary: GPU extensions for PySCF
+Author: PySCF developers
+License: Apache-2.0
+License-File: LICENSE

{gpu4pyscf-1.2.0 → gpu4pyscf-1.3.0}/README.md

@@ -41,7 +41,7 @@ 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/);
@@ -49,12 +49,13 @@ Features
 - 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-1.2.0 → gpu4pyscf-1.3.0}/gpu4pyscf/__config__.py

@@ -1,3 +1,17 @@
+# Copyright 2021-2024 The PySCF Developers. All Rights Reserved.
+#
+# 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.
+
 import cupy
 
 _num_devices = cupy.cuda.runtime.getDeviceCount()

gpu4pyscf-1.3.0/gpu4pyscf/__init__.py

@@ -0,0 +1,17 @@
+# Copyright 2021-2024 The PySCF Developers. All Rights Reserved.
+#
+# 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.
+
+__version__ = '1.3.0'
+
+from . import lib, grad, hessian, solvent, scf, dft

{gpu4pyscf-1.2.0 → gpu4pyscf-1.3.0}/gpu4pyscf/cc/ccsd_incore.py

@@ -1,17 +1,16 @@
-# Copyright 2024 The GPU4PySCF Authors. All Rights Reserved.
+# Copyright 2021-2024 The PySCF Developers. 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.
+# 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 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# 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.
 
 
 '''

gpu4pyscf-1.3.0/gpu4pyscf/df/__init__.py

@@ -0,0 +1,16 @@
+# Copyright 2021-2024 The PySCF Developers. All Rights Reserved.
+#
+# 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.
+
+from pyscf.df.addons import load, aug_etb, DEFAULT_AUXBASIS, make_auxbasis, make_auxmol
+from .df import DF

{gpu4pyscf-1.2.0 → gpu4pyscf-1.3.0}/gpu4pyscf/df/cderi.py

@@ -1,17 +1,16 @@
-# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+# Copyright 2021-2024 The PySCF Developers. 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.
+# 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 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.
+#     http://www.apache.org/licenses/LICENSE-2.0
 #
-# You should have received a copy of the GNU General Public License
-# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+# 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.
 
 import numpy as np
 import cupy