Commits · master · Carl / Newton-X_parse · GitLab

Oct 16, 2025
- fix(mod_trajectory): Corrects velocity verlet · f4661360
  Rafael Souza authored Oct 16, 2025
  
  f4661360
Oct 15, 2025
- fix(lzsh): Fixes update of trajectory after hop · 464134fe
  Rafael Souza authored Oct 16, 2025
  464134fe
Oct 14, 2025
- style(gaussian): Cleans up some comments · e8aff14f
  Rafael Souza authored Oct 14, 2025
  
  e8aff14f
- Merge branch 'fix_gaussian_path' into 'master' · 0f0036ec
  Rafael Souza authored Oct 14, 2025
  0f0036ec
- refactor(gaussian): Change gaussian environment variable used · 1d0520ce
  Rafael Souza authored Oct 14, 2025
  1d0520ce
- fix(gaussian): Updates path to deal with more environments · e83cbf0e
  Rafael Souza authored Oct 14, 2025
  e83cbf0e
Oct 13, 2025
- Merge branch 'major_refactor' into 'master' · 353b294a
  Rafael Souza authored Oct 13, 2025
  353b294a
- style(sh): Updates style with fprettify · fdf60d0a
  Rafael Souza authored Oct 13, 2025
  
  fdf60d0a
- docs(style): Adds a first attempt at style guide · 8665d541
  Rafael Souza authored Oct 13, 2025
  
  8665d541
- docs(orca): Fix typo in logging and comments · 3906fe8e
  Rafael Souza authored Oct 13, 2025
  
  3906fe8e
- refactor(sh): Adds docstring along modules · b2b137d5
  Rafael Souza authored Oct 13, 2025
  
  b2b137d5
- refactor(sh): Moving around shared functions and cleaning · 7a320a48
  Rafael Souza authored Oct 13, 2025
  
  7a320a48
- docs(fssh): Updates FSSH module docstrings · d4b3072c
  Rafael Souza authored Oct 13, 2025
  
  d4b3072c
- refactor(fssh): Reorder and cleans fssh module · 955e1efe
  Rafael Souza authored Oct 13, 2025
  
  955e1efe
- refactor(moldyn): Updates how sh_solver is initialized · 2cb9101c
  Rafael Souza authored Oct 13, 2025
  
  2cb9101c
- refactor(sh): Clean up and moving some functions around · d7e193c2
  Rafael Souza authored Oct 13, 2025
  
  d7e193c2
Oct 12, 2025
- refactor(sh): Dirty removal of fssh and lzsh from mod_sh · 8961efa0
  Rafael Souza authored Oct 12, 2025
  
  8961efa0
Oct 10, 2025
- refactor(sh): Move many procedures from mod_sh to new modules · 5d6a716b
  Rafael Souza authored Oct 10, 2025
  
  5d6a716b
- refactor(sh): Moves interpolation outside mod_sh · a5e62c11
  Rafael Souza authored Oct 10, 2025
  
  a5e62c11
Oct 04, 2025
- fix(sh): Fix print formatting · 0c0126b9
  Rafael Souza authored Oct 04, 2025
  
  0c0126b9
- refactor(sh): First attempt to split fssh and lzsh. · aaf5fe23
  Rafael Souza authored Oct 04, 2025
  aaf5fe23
Oct 02, 2025
- refactor(moldyn): Adjust task separation in mod_moldyn · d3415fb7
  Rafael Souza authored Oct 02, 2025
  
  d3415fb7
Oct 01, 2025
- refactor(moldyn): Split the main program into specialized functions · 86dca40c
  Rafael Souza authored Oct 01, 2025
  86dca40c
- feat(moldyn): Adds LZSH option to NewtonX · 03da95ca
  Rafael Souza authored Oct 01, 2025
  
  03da95ca
Sep 29, 2025
- style: Update project dictionary and typos · 62ad5dcc
  Rafael Souza authored Sep 29, 2025
  
  62ad5dcc
- feat(geninp): Adds LZSH to input generation · 43b2a1f7
  Rafael Souza authored Sep 29, 2025
  
  43b2a1f7
- feat(geninp): Brings back dc_method to input generation · a83eaf71
  Rafael Souza authored Sep 29, 2025
  
  a83eaf71
Aug 11, 2025
- feat(gen_dataset): Adds option to specify path to TRAJECTORIES folder · 9e15cf20
  Rafael Souza authored Aug 11, 2025
  
  9e15cf20
- fix(gen_dataset): Fix option parsing in README file (adjtheta) · fff31581
  Rafael Souza authored Aug 11, 2025
  
  fff31581
Aug 07, 2025
- fix(gen_dataset): Improve input parsing and README text · c6c61646
  Rafael Souza authored Aug 07, 2025
  
  c6c61646
Aug 06, 2025
- fix(gen_dataset): Addresses reported bugs, mostly related to README · f5684825
  Rafael Souza authored Aug 06, 2025
  
  f5684825
Jul 30, 2025
- fix(onedim): Fix typo in input generation · 86b8ec0d
  Rafael Souza authored Jul 30, 2025
  
  86b8ec0d
- feat(gentraj): Ability to gentraj from IC without en and osc · cb4c4ecf
  Rafael Souza authored Jul 30, 2025
  cb4c4ecf
- Merge branch 'nx_geninp' into 'master' · 00b7c7e0
  Rafael Souza authored Jul 30, 2025
  00b7c7e0
- feat(geninp): Adds menu to the new interfaces · b51c1677
  Rafael Souza authored Jul 30, 2025
  
  b51c1677
- fix(geninp): Changes all_grad from 0 and 1 to boolean · 62706922
  Rafael Souza authored Jul 30, 2025
  
  62706922
- feat(onedim): Creates the JOB_NAD for analytical models · 53e02a40
  Rafael Souza authored Jul 30, 2025
  
  53e02a40
Jul 29, 2025
- feat(nx_geninp): Adds menu options of analytical models · 9d277955
  Rafael Souza authored Jul 29, 2025
  
  9d277955
- feat(nx_geninp): Brings back extense input menu · abb7eb43
  Rafael Souza authored Jul 29, 2025
  
  abb7eb43
- Merge branch 'qmmm' into 'master' · 9cb85088
  Rafael Souza authored Jul 29, 2025
  9cb85088