v1.4.0

• New Features
  • RKS and UKS TDDFT Gradients for density fitting and direct-SCF methods.
  • ECP integrals and its first and second derivatives accelerated on GPU.
  • Multigrid algorithm for Coulomb matrix and LDA, GGA, MGGA functionals computation.
  • PBC Gaussian density fitting integrals.
  • ASE interface for molecular systems.
• Improvements
  • Reduce memory footprint in SCF driver.
  • Reduce memory requirements for PCM energy and gradients.
  • Reduce memory requirements for DFT gradients.
  • Utilize the sparsity in cart2sph coefficients in the cart2sph transformation in scf.jk kernel
  • Molecular 3c2e integrals generated using the block-divergent alogrithm.
  • Support I orbitals in DFT.
• Fixes
  • LRU cached cart2sph under the multiple GPU environment.
  • A maxDynamicSharedMemorySize setting bug in gradient and hessian calculation under the multiple GPU environment.
  • Remove the limits of 6000 GTO shells in DFT numerical integration module.

v1.3.2

• Improvements
  • Dump xc info and grids into to log file
  • Optimize 4-center integral evalulation CUDA kernels using warp divergent algorithm
  • Support up to I orbitals in DFT
  • Fix out-of-bound issue in DFT hessian for heavy atoms (>=19)
• Deprecation
  • SM60 is not supported in PyPi package

v1.3.1

• New Features
  • Analytical Hessian for PCM solvent model
  • Driver for 3c methods (wB97x-3c, R2Scan-3c, B97-3c, etc.)
• Improvements
  • Preconditioner and computation efficiency of Davidson iterations for TDDFT

v1.3.0

• 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

What's Changed

• 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

Bugfixes

• Fix non-contiguous array error in p2p transfer between GPUs.
• Fix bugs in NMR calculations

Merry Christmas!

Full Changelog: v1.2.0...v1.2.1

v1.2.0

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

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

Full Changelog: v1.0.2...v1.1.0

v1.0.2

What's Changed

• 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

New Contributors

• @henryw7 made their first contribution in #204

Full Changelog: v1.0.1...v1.0.2

v1.0.1

What's Changed

• 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

New Contributors

• @liuyu-chem1996 made their first contribution in #192

Full Changelog: v1.0...v1.0.1

v1.0

What's Changed

• Support PySCF 2.6 and NumPy 2.0

Full Changelog: v0.7.9...v1.0