From d1cf2290991282d9703bb7137f15ed1051e336de Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 30 Dec 2024 14:50:17 -0800 Subject: [PATCH 1/3] Release v1.2.2 --- CHANGELOG | 97 +++++++++++++++++++++++++++++++++++++++++++ gpu4pyscf/__init__.py | 2 +- 2 files changed, 98 insertions(+), 1 deletion(-) create mode 100644 CHANGELOG diff --git a/CHANGELOG b/CHANGELOG new file mode 100644 index 00000000..43f6695e --- /dev/null +++ b/CHANGELOG @@ -0,0 +1,97 @@ +v1.2.1 (2025-01-02) +------------------- +* 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.) + + +v1.2.1 (2024-12-20) +------------------- +* New Features + - Change the license from GPL v3.0 to Apache 2.0 + - Support direct SCF algorithms with multi-GPU + - Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom + - Add PBC HF and DFT with k-points, UHF/UKS, and density fitting +* Improvements + - 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) diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index 4526d79d..452de1ee 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -12,6 +12,6 @@ # See the License for the specific language governing permissions and # limitations under the License. -__version__ = '1.2.1' +__version__ = '1.2.2' from . import lib, grad, hessian, solvent, scf, dft From 3c69a6e41863828376be634a4109c8abac372c2c Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Tue, 31 Dec 2024 09:30:26 -0800 Subject: [PATCH 2/3] Update CHANGELOG --- CHANGELOG | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/CHANGELOG b/CHANGELOG index 43f6695e..d817968d 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,4 +1,4 @@ -v1.2.1 (2025-01-02) +v1.2.2 (2025-01-02) ------------------- * New Features - PBC analytical Fourier transform on GPU @@ -11,10 +11,10 @@ v1.2.1 (2024-12-20) ------------------- * New Features - Change the license from GPL v3.0 to Apache 2.0 - - Support direct SCF algorithms with multi-GPU - - Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom + - 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 @@ -32,7 +32,7 @@ v1.2.0 (2024-12-09) - 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. + - Support multi-GPU density fitting energy, gradients and Hessian computation. - Second order SCF solver * Improvements - Support non-hermitian density matrix in J/K builder From 02dc8a23859893c0ef99e2bc825fe764f0fb21c4 Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Mon, 6 Jan 2025 20:27:10 -0800 Subject: [PATCH 3/3] Update Changelog --- CHANGELOG | 3 ++- gpu4pyscf/__init__.py | 2 +- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/CHANGELOG b/CHANGELOG index d817968d..7f747686 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,10 +1,11 @@ -v1.2.2 (2025-01-02) +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) diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index 452de1ee..b823b43b 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -12,6 +12,6 @@ # See the License for the specific language governing permissions and # limitations under the License. -__version__ = '1.2.2' +__version__ = '1.3.0' from . import lib, grad, hessian, solvent, scf, dft