Commits · v3.5.2 · Light and Molecules / Newton-X · GitLab

Feb 28, 2025
- docs(Changelog): Update modifications of v3.5.2 · 6d48ee18
  Rafael Souza authored Feb 28, 2025
  
  View commits for tag v3.5.2 v3.5.2
  
  6d48ee18
Feb 04, 2025
- Merge branch 'restart2' into 'master' · 667bd539
  Rafael Souza authored Feb 04, 2025
  667bd539
- feat(restart): Adds input option to select restart mode · 5894a9f3
  Rafael Souza authored Feb 04, 2025
  
  5894a9f3
- feat(restart): added nxrestart = 2 into restart configuration · daf41eee
  Rafael Souza authored Feb 04, 2025
  
  daf41eee
- feat(geom_list): Port geom_list funcionality · 722e9f50
  Rafael Souza authored Feb 04, 2025
  722e9f50
Feb 03, 2025
- feat(restart): Attempt to port restart2 into master · 59234025
  Rafael Souza authored Feb 03, 2025
  
  59234025
Feb 02, 2025
- Merge branch 'OM_interface' into 'master' · 37f9290c
  Rafael Souza authored Feb 02, 2025
  37f9290c
- chore(examples): Added examples for openmolcas dynamics · bd7880ab
  Rafael Souza authored Feb 02, 2025
  
  bd7880ab
- refactor(TDBA): Clean up auxnac interface · faf8db47
  Rafael Souza authored Feb 02, 2025
  
  faf8db47
- feat(interfaces): Brings Ely implementation of OpenMOLCAS interface · df140e7c
  Rafael Souza authored Feb 02, 2025
  
  df140e7c
Jan 27, 2025
- Merge branch 'orca_osc_str' into 'master' · 7deea621
  Rafael Souza authored Jan 27, 2025
  7deea621
- feat(ORCA): Adds parsing osc str to ORCA(5/6) interface · f92767c3
  Rafael Souza authored Jan 27, 2025
  
  f92767c3
Jan 21, 2025
- Merge branch 'orca-interface' into 'master' · 6dd5dc87
  Rafael Souza authored Jan 21, 2025
  6dd5dc87
- fix(energy threshold): Avoids coupling computation when threshold == 0 · d47654f7
  Rafael Souza authored Jan 21, 2025
  d47654f7
- refactor(Print out): Remove some comments that were printing to file · 47beefa5
  Rafael Souza authored Jan 21, 2025
  
  47beefa5
- fix(NAD SETUP): Fix message passing when edif below threshold. · 53f712f6
  Rafael Souza authored Jan 21, 2025
  53f712f6
- refactor(ORCA): Update the place where NX reads the gradient · 25fe35f1
  Rafael Souza authored Jan 21, 2025
  25fe35f1
Jan 17, 2025
- refactor(interfaces): Increase the number of digits printed in geom.xyz · 404040b1
  Rafael Souza authored Jan 17, 2025
  
  404040b1
- feat(interfaces): Changes orca geom file name to geom.xyz · 999ba689
  Rafael Souza authored Jan 17, 2025
  999ba689
- Merge branch 'fixes_patch' into 'master' · e56d8731
  Rafael Souza authored Jan 17, 2025
  e56d8731
Dec 17, 2024
- fix(logging): Revert back to sh specific logging · 0bb5b8dd
  Rafael Souza authored Dec 17, 2024
  
  0bb5b8dd
Dec 10, 2024
- fix(JOB_(N)AD): Correctly reads folder name from input and restart · 562ba289
  Rafael Souza authored Dec 10, 2024
  
  562ba289
- fix(Restart): Compute the correct number of timesteps at restart · 27fda930
  Rafael Souza authored Dec 10, 2024
  
  27fda930
- fix(initcond): Removes any other occurence of final_output · 018793b4
  Rafael Souza authored Dec 10, 2024
  
  018793b4
- fix(External interface): Multiple modifications · 7657d018
  Rafael Souza authored Dec 10, 2024
  7657d018
- fix(TDBA): Fixes variables in TDBA to read/ write new config · a990fab8
  Rafael Souza authored Dec 10, 2024
  
  a990fab8
- fix(TDBA): Doesn't try to read config before writting · b27ddafd
  Rafael Souza authored Dec 10, 2024
  b27ddafd
- fix(input parser): Reads TDBA input values · d1d5ba41
  Rafael Souza authored Dec 10, 2024
  
  d1d5ba41
- style(Configuration): Adds suggestion for modification · dc87d14d
  Rafael Souza authored Dec 10, 2024
  
  dc87d14d
- refactor(Columbus): clean up unneded print · a79eb067
  Rafael Souza authored Dec 10, 2024
  
  a79eb067
- feat(HDF5): Adds tool to convert outputs from txt to hdf5 · 194f287b
  Rafael Souza authored Dec 10, 2024
  
  194f287b
- refactor(gen_traj): Updates final_output to initial_condition · 1f0ae4e6
  Rafael Souza authored Dec 10, 2024
  
  1f0ae4e6
- fix(Columbus): Closing columbus input file · 96830065
  Rafael Souza authored Dec 10, 2024
  
  96830065
- feat(Geninp): Doesn't exit when creating basic config · 0561b291
  Rafael Souza authored Dec 10, 2024
  
  0561b291
- fix(ORCA): Splits numbers when reading orca overlap · 2a6d3dc4
  Rafael Souza authored Dec 10, 2024
  
  2a6d3dc4
- fix(Columbus): Changes from which file to read the gradients · 22f7c619
  Rafael Souza authored Dec 10, 2024
  
  22f7c619
- test(Turbomole 7.5): Updates reference data for turbomole 7.5 · 49fc288c
  Rafael Souza authored Dec 10, 2024
  
  49fc288c
- refactor(Test timeout): Increases the max time to run tests · fd7f5fb0
  Rafael Souza authored Dec 10, 2024
  
  fd7f5fb0
- fix(test columbus): Changes methodname to match folder description · 2567d12b
  Rafael Souza authored Dec 10, 2024
  
  2567d12b
- refactor(turbomole): minor reformating · 79746b8b
  Rafael Souza authored Dec 10, 2024
  
  79746b8b