Repository navigation

Commits

History for

onmaster

Commits on Nov 2, 2026
- Fix numerical and API defects (#3532)
  sunqm
  authored
  5ae46b6
Commits on Sep 14, 2026
- ignore/fix ruff 0.16 new errors (#3358)
  
  jeanwsr
  and
  sunqm
  authored
  e4bf906
Commits on Jul 17, 2024
- typos and typos
  
  fchapoton
  authored and
  sunqm
  committed
  8be06f8
Commits on Jul 11, 2024
- another little wave of typos
  
  fchapoton
  authored and
  sunqm
  committed
  604cb13
Commits on Oct 16, 2023
- New features and code refactoring (#1859)
  sunqm
  authored
  923d84c
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 15, 2023
- added NVT BOMD and example (#1818)
  aniruddha-seal
  authored
  0c6a0aa
Commits on Mar 3, 2023
- BOMD Cleanup and Maxwell-Boltzmann Velocity Distribution (#1308)
  matthew-hennefarth
  authored
  e03cd07
Commits on Dec 20, 2022
- Use a linearly independent basis in DIIS (#1008)
  
  susilehtola
  and
  sunqm
  authored
  7f4f66b
Commits on Jun 8, 2022
- minor fix in example in __init__
  matthew-hennefarth
  committed
  34288da
- implemented callback feature for BOMD
  matthew-hennefarth
  committed
  356f967
Commits on Jun 7, 2022
- Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd
  matthew-hennefarth
  committed
  87ef8c3
- minor change to logging statement
  matthew-hennefarth
  committed
  465b941
Commits on Jun 6, 2022
Commits on Jun 3, 2022
- fixed flake problem
  matthew-hennefarth
  committed
  4811cfe
- some updates for the docs
  matthew-hennefarth
  committed
  265f9f7
Commits on Jun 2, 2022
- added simple example, and fixed tests
  matthew-hennefarth
  committed
  8884e82
- flake8 standardization
  matthew-hennefarth
  committed
  363c5e8
- update doc strings for functions
  matthew-hennefarth
  committed
  11605cf
Commits on May 20, 2022
- added doc string for base class
  matthew-hennefarth
  committed
  035dd0c
- tidied up the tests
  matthew-hennefarth
  committed
  7b34d64
- Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd
  matthew-hennefarth
  committed
  e73b21e
- merging
  matthew-hennefarth
  committed
  9e366ea
- Merge branch 'bomd' of github.com:matthew-hennefarth/pyscf into bomd
  matthew-hennefarth
  committed
  2af0a6e
- fix
  matthew-hennefarth
  committed
  9e78aa1
- testing
  matthew-hennefarth
  committed
  4ed9e3f
Commits on May 18, 2022
- doing sa ethylene now for testing
  matthew-hennefarth
  committed
  fbb495d
- tmp
  matthew-hennefarth
  committed
  39d50fd
- minor testing fix
  matthew-hennefarth
  committed
  912944e
- minor testing
  matthew-hennefarth
  committed
  f5ee609
- added most common isotopes and fixed trajectory writing to xyz file
  matthew-hennefarth
  committed
  1a5cd6a
Commits on May 17, 2022
- added ethylene
  matthew-hennefarth
  committed
  a60227c

Breadcrumbs

User selector

Datepicker

Commit history

Commits on Nov 2, 2026

Commits on Sep 14, 2026

Commits on Jul 17, 2024

Commits on Jul 11, 2024

Commits on Oct 16, 2023

Commits on Oct 2, 2023

Commits on Sep 30, 2023

Commits on Sep 15, 2023

Commits on Mar 3, 2023

Commits on Dec 20, 2022

Commits on Jun 8, 2022

Commits on Jun 7, 2022

Commits on Jun 6, 2022

Commits on Jun 3, 2022

Commits on Jun 2, 2022

Commits on May 20, 2022

Commits on May 18, 2022

Commits on May 17, 2022