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Commits on Dec 23, 2024

• Change pypi upload configurations in release pipeline

  sunqm

  committed
  264e36f

Commits on Dec 3, 2024

• Update to libxc 7.0.0 (pyscf#2458)

  Show description for 8f85576
  

  susilehtola

  and

  sunqm

  authored
  8f85576

Commits on Oct 27, 2024

• Fix compiling issues. Remove the non-standard ffsll function (pyscf#2449)

  Show description for 77d13c7
  

  sunqm

  and

  chillenb

  authored
  77d13c7

Commits on Aug 29, 2024

• Optimize fft performance (pyscf#2276)

  Show description for 44f66cb
  sunqm

  committed
  44f66cb

Commits on Jul 29, 2024

• Use weakref for automatic deletion of tmpfiles (to fix pyscf#2318) (pyscf#2320)

  Show description for ca8c7c1
  

  chillenb

  and

  sunqm

  authored
  ca8c7c1

Commits on Jun 19, 2024

• use all conda-forge compilers

  

  chillenb

  authored and

  sunqm

  committed
  d4ce357

Commits on Jun 18, 2024

• Improve pypi build pipeline (pyscf#2265)

  Show description for fd8719e
  sunqm

  authored
  fd8719e

• Add ruff check (pyscf#2262)

  Show description for 66bd99f
  sunqm

  authored
  66bd99f

Commits on May 15, 2024

• SMD model and PCM Hessian (pyscf#2173)

  Show description for 7d94887
  

  8 peopleauthored
  7d94887

Commits on Apr 15, 2024

• DFTD3 & DFTD4 builder (pyscf#2161)

  Show description for 4f08ae5
  

  wxj6000

  and

  sunqm

  authored
  4f08ae5

Commits on Apr 13, 2024

• Fix pip builder

  

  sunqm

  authored and

  fishjojo

  committed
  92defdf

Commits on Apr 9, 2024

• move static configurations from setup.py to pyproject.toml (pyscf#2144)

  Show description for fdd4e48
  

  chillenb

  and

  sunqm

  authored
  fdd4e48

Commits on Jan 25, 2024

• Chkfile initial guess problem in ROHF and ROKS (issue pyscf#1986) (pyscf#2010)

  Show description for 35835bc
  sunqm

  authored
  35835bc

Commits on Nov 19, 2023

• native support dispersion correction (pyscf#1916)

  Show description for b27e4f9
  wxj6000

  authored
  b27e4f9

Commits on Nov 11, 2023

• 4th, and 5th order XC derivatives (pyscf#1930)

  Show description for 7de9150
  sunqm

  authored
  7de9150

Commits on Oct 19, 2023

• Release 2.4 (pyscf#1904)

  Show description for 1007524
  sunqm

  authored
  1007524

Commits on Oct 16, 2023

• New features and code refactoring (pyscf#1859)

  Show description for 923d84c
  sunqm

  authored
  923d84c

Commits on Oct 15, 2023

• Improve wheel (pyscf#1900)

  Show description for 7ae5fa0
  sunqm

  authored
  7ae5fa0

Commits on Oct 4, 2023

• Optimize JK builder for short-range ERIs (pyscf#1882)

  Show description for 824218f
  sunqm

  authored
  824218f

Commits on Oct 2, 2023

• fix and activate pycodestyle W293

  

  fchapoton

  authored and

  sunqm

  committed
  ecb2818

Commits on Sep 30, 2023

• get rid of TAB characters, and activate check for W191

  

  fchapoton

  authored and

  sunqm

  committed
  429e2a7

Commits on Sep 23, 2023

• add pycodestyle to linter workflow

  

  fchapoton

  authored and

  sunqm

  committed
  2c93e80

Commits on Jul 23, 2023

• Use cibuildwheel for macos pypi release (pyscf#1802)

  Show description for 88266d5
  sunqm

  authored
  88266d5

Commits on Jul 7, 2023

• Release 2.3 (pyscf#1786)

  Show description for fc9995c
  sunqm

  authored
  fc9995c

Commits on Apr 14, 2023

• Fix github action (pyscf#1702)

  Show description for 2065b43
  sunqm

  authored
  2065b43

Commits on Apr 3, 2023

• Add examples and other cleanups (pyscf#1693)

  Show description for 9ae825a
  sunqm

  authored
  9ae825a

Commits on Mar 30, 2023

• Update libcint to 5.3.0 (fix issue pyscf#1657)

  

  sunqm

  authored and

  fishjojo

  committed
  3e9eeda

Commits on Mar 20, 2023

• Updates github actions for release pipeline (pyscf#1639)

  Show description for 95b15d9
  sunqm

  authored
  95b15d9

Commits on Mar 15, 2023

• Release 2.2 (pyscf#1619)

  Show description for c18b6d5
  sunqm

  authored
  c18b6d5

Commits on Mar 8, 2023

• Cell dumps (pyscf#1615)

  Show description for 1ba101d
  sunqm

  authored
  1ba101d

Commits on Oct 25, 2022

• Update build deps as asked by sunqm.

  susilehtola

  committed
  15403bb

Commits on Sep 6, 2022

• Debug github actions for release pipeline

  sunqm

  committed
  a3f79d3

Commits on Aug 30, 2022

• k-point symmetry for mean-field methods and mp2 (pyscf#772)

  Show description for ba77406
  

  fishjojo

  and

  sunqm

  authored
  ba77406

Commits on Aug 28, 2022

• Update cint version and github action tests pipeline

  sunqm

  committed
  ac9e92f

Commits on Jun 10, 2022

• Add aarch64 support in test CI

  kkyusuke

  committed
  0653718

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