Commits · v3.5.3 · Light and Molecules / Newton-X · GitLab

May 27, 2025
- chore(version): Updates binaries with new version · 687d49d2
  Rafael Souza authored May 27, 2025
  
  View commits for tag v3.5.3 v3.5.3
  
  687d49d2
- chore(version): Updates version to 3.5.3 · 2971673d
  Rafael Souza authored May 27, 2025
  
  2971673d
- test(openmolcas): Adds openmolcas to tests · b4fb808f
  Rafael Souza authored May 27, 2025
  
  b4fb808f
- test(openmolcas): Updates openmolcas examples · 11647008
  Rafael Souza authored May 27, 2025
  
  11647008
- docs(changelog): Updates changelog · 33af171f
  Rafael Souza authored May 27, 2025
  
  33af171f
- feat(openmolcas): Change default mocoef to 1 instead of 0 · 919d824b
  Rafael Souza authored May 27, 2025
  
  919d824b
- Merge branch 'extra_hop_sp' into 'master' · 8bd7eae6
  Rafael Souza authored May 27, 2025
  8bd7eae6
- feat(defaults): Change defaults of adjmom and adjtheta · b073dd84
  Rafael Souza authored May 27, 2025
  b073dd84
- feat(sh): Extra single point for gradient and vel rescaling · 8d1e63a9
  Rafael Souza authored May 27, 2025
  8d1e63a9
May 23, 2025
- fix(all_grads): Fixes name of the section when parsing all_grads · 0cc4cc46
  Rafael Souza authored May 23, 2025
  
  0cc4cc46
May 22, 2025
- fix(columbus): Returns default for all_grads == .true. · 32c35afb
  Rafael Souza authored May 22, 2025
  
  32c35afb
- docs(changelog): Updates the changelog · ec7c182e
  Rafael Souza authored May 22, 2025
  
  ec7c182e
- refactor(all_grads): Overhauls all_grads to be boolean for all methods · 19dad8a0
  Rafael Souza authored May 22, 2025
  19dad8a0
May 20, 2025
- Merge branch 'master' of gitlab.com:light-and-molecules/newtonx · 9032d970
  Rafael Souza authored May 20, 2025
  
  9032d970
- fix(date_formatting): Formatting problem when writting date · 9a932e6b
  Rafael Souza authored May 20, 2025
  9a932e6b
- Update .gitlab-ci.yml file · f88f013b
  Rafael Souza authored May 20, 2025
  
  f88f013b
- Update .gitlab-ci.yml file · 277d1adf
  Rafael Souza authored May 20, 2025
  
  277d1adf
- Update .gitlab-ci.yml file · 6cd398d4
  Rafael Souza authored May 20, 2025
  
  6cd398d4
- Merge branch 'unit_conversion' into 'master' · 2077ddfe
  Rafael Souza authored May 20, 2025
  2077ddfe
May 18, 2025
- test(references): Updates reference values with new unit conversion · 1b1474fc
  Rafael Souza authored May 18, 2025
  
  1b1474fc
- test(gaussian): Fix overlaping name when testing in parallel · 9cc2d0a4
  Rafael Souza authored May 18, 2025
  9cc2d0a4
- fix(cioverlap): Fix CIOVERLAP environment when using Columbus · fad2679a
  Rafael Souza authored May 18, 2025
  
  fad2679a
- fix(columbus): Defines CIOVERLAP for all Columbus calc · 8ab6a5fb
  Rafael Souza authored May 18, 2025
  8ab6a5fb
- fix(moldyn): Fix floating point to compute maxstep · e52ffe49
  Rafael Souza authored May 18, 2025
  e52ffe49
May 16, 2025
- Merge remote-tracking branch 'origin/master' into unit_conversion · 94f85743
  Rafael Souza authored May 16, 2025
  
  94f85743
- fix(hdf5): Reopens hdf5 file at the end to check · 03b5e254
  Rafael Souza authored May 16, 2025
  03b5e254
- refactor(constants): Changes the constants to be more consistent · 4f1b1f0d
  Rafael Souza authored May 16, 2025
  
  4f1b1f0d
- docs(install): Coorects install instructions · bea4bc65
  Rafael Souza authored May 16, 2025
  bea4bc65
- fix(input): Sets dc_method properly · a73f9f18
  Rafael Souza authored May 16, 2025
  a73f9f18
- fix(gen_traj): Change message description of seed in gen traj · 131dca35
  Rafael Souza authored May 16, 2025
  131dca35
May 07, 2025
- fix(hdf5): Opening the h5 file to write and closing after. · 756afe84
  Rafael Souza authored May 07, 2025
  756afe84
Apr 30, 2025
- feat(external): Adds all_grads option to the external interface · a508ba18
  Rafael Souza authored Apr 30, 2025
  
  a508ba18
Apr 26, 2025
- refactor(restart): Changes default mode to be 1 · a9a6386e
  Rafael Souza authored Apr 26, 2025
  a9a6386e
Apr 23, 2025
- fix(test): Update test to not correct nac of analytical · 8d9e11d7
  Rafael Souza authored Apr 23, 2025
  
  8d9e11d7
- Merge branch 'OM_mocoef' into 'master' · 2b5faf5e
  Rafael Souza authored Apr 23, 2025
  2b5faf5e
- Merge branch 'cioverlap_path' into 'master' · 8f0716cf
  Rafael Souza authored Apr 23, 2025
  8f0716cf
- Merge branch 'cioverlap_path' into OM_mocoef · 4f7f781c
  Rafael Souza authored Apr 23, 2025
  
  4f7f781c
- fix(cioverlap): Removed all repetition of setting CIOVERLAP · 52bc70ea
  Rafael Souza authored Apr 23, 2025
  52bc70ea
- feat(openmolcas): Adds mocoef option to openmolcas interface · f14a3261
  Rafael Souza authored Apr 23, 2025
  
  f14a3261
- refactor(cioverlap): Reduce repetition in setting the env · bab45014
  Rafael Souza authored Apr 23, 2025
  bab45014