Commits · master · Light and Molecules / Newton-X · GitLab

Nov 02, 2025
- build(executables): Update executables · 3c8fea0e
  Rafael Souza authored Nov 02, 2025
  
  3c8fea0e
- feat(gen_traj): Deprecate gen_traj, that is left to NXCS · 9a21e9e6
  Rafael Souza authored Nov 02, 2025
  
  9a21e9e6
- fix(gen_traj): Revert back bug in gen_traj · 80f2c1d6
  Rafael Souza authored Nov 02, 2025
  
  80f2c1d6
- chore: Remove unused functions and variables · f2869263
  Rafael Souza authored Nov 02, 2025
  
  f2869263
- Merge branch 'use_hdf5_option' into 'master' · 716840b0
  Rafael Souza authored Nov 02, 2025
  716840b0
- fead(hdf5): Adds input parameter to turn off hdf5. · 1db1382d
  Rafael Souza authored Nov 02, 2025
  1db1382d
- Merge branch 'improve_testing' into 'master' · e03326d1
  Rafael Souza authored Nov 02, 2025
  e03326d1
- feat(test): Adds openqp and tinker_g16 into tests env check · c417108f
  Rafael Souza authored Nov 02, 2025
  
  c417108f
- test(gradient): Adds gradient to test · 23ac5c1a
  Rafael Souza authored Nov 02, 2025
  
  23ac5c1a
- test(referene): Update Columbus output to have more info · 8a1ece7b
  Rafael Souza authored Nov 02, 2025
  
  8a1ece7b
- doc(test): Update description of tests · e82d9fac
  Rafael Souza authored Nov 02, 2025
  
  e82d9fac
- refactor(tests): Updates last file · 4dbc53e0
  Rafael Souza authored Nov 02, 2025
  
  4dbc53e0
- refactor(test): Remove is_test keyword. · e09854b0
  Rafael Souza authored Nov 02, 2025
  
  e09854b0
- test(reference): updates reference data · a581d46b
  Rafael Souza authored Nov 02, 2025
  
  a581d46b
- refactor(test): Adds more parallelization for the testing · 11772ec7
  Rafael Souza authored Nov 02, 2025
  
  11772ec7
Oct 23, 2025
- docs(changelog): Updates latest developments to CHANGELOG.md. · 49926db5
  Rafael Souza authored Oct 23, 2025
  
  49926db5
Oct 22, 2025
- fix(restart): Fix restart with --txt · bdaa9234
  Rafael Souza authored Oct 22, 2025
  bdaa9234
- chore(scripts): Change permission of dat2hdf5 · 9b0fec8e
  Rafael Souza authored Oct 22, 2025
  
  9b0fec8e
Oct 20, 2025
- chore(bin): Updates executables with latest modifications · eeb62959
  Rafael Souza authored Oct 20, 2025
  
  eeb62959
- fix(orca): Adds fallback if fails to read gradient · 4224fa8e
  Rafael Souza authored Oct 20, 2025
  
  4224fa8e
- fix(lzsh): Fix skipping first LZSH step · 0a0770b3
  Rafael Souza authored Oct 20, 2025
  
  0a0770b3
Oct 16, 2025
- Merge branch 'orca_all_grad' into 'master' · b1bf6476
  Rafael Souza authored Oct 16, 2025
  b1bf6476
- feat(orca): Adds all_grads to orca interface. · 32d7707e
  Rafael Souza authored Oct 16, 2025
  32d7707e
- 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