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

Dec 11, 2025
- fix(scripts): Updates plot_pop to deal with the latest Ulamdyn update · efbecf2f
  Rafael Souza authored Dec 11, 2025
  
  efbecf2f
- feat(scripts): Removes unnecessary script from bin · 201264a5
  Rafael Souza authored Dec 11, 2025
  
  201264a5
- feat(bin): Links the scripts to the bin folder · aacad886
  Rafael Souza authored Dec 11, 2025
  
  aacad886
- feat(scripts): Adds gen_last_times script to NX · a45677d7
  Rafael Souza authored Dec 11, 2025
  
  a45677d7
Dec 05, 2025
- chore(columbus): Updates examples with new default config · 9714f085
  Rafael Souza authored Dec 05, 2025
  
  9714f085
- fix(columbus): Updates binaries post fix · 148394e5
  Rafael Souza authored Dec 05, 2025
  
  148394e5
- fix(nad_setup): Updates coupling pairs after a hop · 40933988
  Rafael Souza authored Dec 05, 2025
  
  40933988
- fix(columbus): Fix all grads option · 23437fba
  Rafael Souza authored Dec 05, 2025
  
  23437fba
- chore(columbus): Typo and spelling check · dd7faf78
  Rafael Souza authored Dec 05, 2025
  
  dd7faf78
Dec 03, 2025
- doc(changelog): Updates changelog · 845510dc
  Rafael Souza authored Dec 03, 2025
  
  845510dc
- feat(check_mo_ovl): Changes default behavior. · a2032d60
  Rafael Souza authored Dec 03, 2025
  a2032d60
- fix(columbus): Parsing nacs in the correct order. · 37cba450
  Rafael Souza authored Dec 03, 2025
  37cba450
- chore(moldyn): Improves consistency message. · f136139f
  Rafael Souza authored Dec 03, 2025
  f136139f
Dec 02, 2025
- refactor(moldyn): Modifies treatment of stop status of trajectories. · 60207827
  Rafael Souza authored Dec 03, 2025
  60207827
Dec 01, 2025
- chore: Document changes to be made · 2bcaa251
  Rafael Souza authored Dec 01, 2025
  
  2bcaa251
- feat(dat2hdf5): Updates name of expected geom file · 967f5476
  Rafael Souza authored Dec 01, 2025
  967f5476
Nov 27, 2025
- feat(openqp): Adds support for all_grads in openqp · 654dae65
  Rafael Souza authored Nov 27, 2025
  
  654dae65
- chore(cioverlap): Updates path in NX to look for CIOVERLAP · 725c74be
  Rafael Souza authored Nov 27, 2025
  
  725c74be
- feat(cioverlap): Changes reference to CIOVERLAP folder. · de9f7089
  Rafael Souza authored Nov 27, 2025
  de9f7089
Nov 24, 2025
- chore(changelog): Updates changelog. · 3acc2ff3
  Rafael Souza authored Nov 24, 2025
  
  3acc2ff3
- Merge branch 'tmole_fix' into 'master' · 704ae17d
  Rafael Souza authored Nov 24, 2025
  704ae17d
- fix(turbomole): Generalizes control parsing for any atom order. · 44424650
  Rafael Souza authored Nov 24, 2025
  44424650
Nov 20, 2025
- fix(turbomole): Adds support to jkbas as auxiliary basis · 0be3852d
  Rafael Souza authored Nov 20, 2025
  
  0be3852d
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