Commits · 0.9.1 · GQC / Flexo · GitLab

Jul 05, 2024
- [ISSUE #61 ] Patch for the conformer generation on a962f3bc · 1d41b0d3
  Leandro Martinez Heredia authored Jul 05, 2024
  
  View commits for tag 0.9.1 0.9.1
  
  1d41b0d3
Jul 04, 2024
- [ISSUE #62 ] Update CMakeLists to use newwer swig · 1dbff07f
  Leandro Martinez Heredia authored Jul 04, 2024
  
  1dbff07f
Mar 27, 2024
- Merge branch 'master' of https://gitlab.com/gqc/flexo · 1d6de110
  Leandro Bof authored Mar 27, 2024
  
  1d6de110
- Afuera del loop, mas rapido · a962f3bc
  Leandro Bof authored Mar 27, 2024
  
  a962f3bc
- Create setuptools pyproject.toml · 8c51574f
  Leandro Martinez Heredia authored Mar 27, 2024
  8c51574f
- Rename flexo-gui to a better name · 0ae9cf75
  Leandro Martinez Heredia authored Mar 27, 2024
  
  0ae9cf75
- Move src to flexo dir · 55bec121
  Leandro Martinez Heredia authored Mar 27, 2024
  
  55bec121
Mar 25, 2024
- Merge remote-tracking branch 'origin/master' into devel · 6c57ab25
  Leandro Martinez Heredia authored Mar 25, 2024
  
  6c57ab25
- Pre merge changes 2 · bb5e064b
  Leandro Martinez Heredia authored Mar 25, 2024
  
  bb5e064b
- Pre merge change 1 · f1edf4fc
  Leandro Martinez Heredia authored Mar 25, 2024
  
  f1edf4fc
- Merge branch 'master' of gitlab.com:gqc/flexo · 3e2ad23e
  Leandro Martinez Heredia authored Mar 25, 2024
  
  3e2ad23e
- Update ignore path · 2dfceba6
  Leandro Martinez Heredia authored Mar 25, 2024
  
  2dfceba6
- Tomar en cuenta multimascara · 57b35fb4
  Leandro Martinez Heredia authored Mar 25, 2024
  
  57b35fb4
- Update path for autodoc · 5631ba39
  Leandro Martinez Heredia authored Mar 25, 2024
  
  5631ba39
Jan 10, 2023
- Typo on README link · 57d222d1
  Leandro Martinez Heredia authored Jan 10, 2023
  
  57d222d1
Jan 06, 2023
- Moved main files to a src dir, so its more standard · 99ef600f
  Leandro Martinez Heredia authored Jan 05, 2023
  
  99ef600f
Feb 09, 2022
- Merge branch 'lavecchia-master-patch-12876' into 'master' · dadbc5d9
  Martin Lavecchia authored Feb 09, 2022
  dadbc5d9
- change the path of problematic_calculation.out,could produce permission problems · 2abae34b
  Martin Lavecchia authored Feb 09, 2022
  
  2abae34b
Oct 13, 2021
- Added documentation · 6a0e053b
  Leandro Martinez Heredia authored Oct 13, 2021
  6a0e053b
Oct 03, 2021
- Removed extra function and minor RBFE correction · 81cfe9ba
  Leandro Martinez Heredia authored Oct 02, 2021
  
  81cfe9ba
- Corrections on flexo.py · 82a758ea
  Leandro Martinez Heredia authored Oct 02, 2021
  
  82a758ea
Oct 02, 2021
- Small docs changes · 156dfe36
  Leandro Martinez Heredia authored Oct 02, 2021
  
  156dfe36
- Updated documentation · 34699d71
  Leandro Martinez Heredia authored Oct 02, 2021
  
  34699d71
Sep 24, 2021
- Added sphinx docs · 7e4e14a4
  Leandro Martinez Heredia authored Sep 24, 2021
  
  7e4e14a4
- Documentation · 0338a547
  Leandro Martinez Heredia authored Sep 24, 2021
  
  0338a547
Sep 12, 2021
- Revised the RBF's energy evaluation and mol2 writing · 003627cc
  Leandro Martinez Heredia authored Sep 12, 2021
  
  003627cc
- The NPROCS problem in mopac, but we need to revise parallelism · 5eff8fd0
  Leandro Martinez Heredia authored Sep 12, 2021
  5eff8fd0
Sep 11, 2021
- Corrected the save_all feature in the RBF explorators · 35a9409c
  Leandro Martinez Heredia authored Sep 11, 2021
  
  35a9409c
- Mopac opt function retuns to origin folder · fed6fe4c
  Leandro Martinez Heredia authored Sep 11, 2021
  fed6fe4c
- Catch the SVD error · c8393950
  Leandro Martinez Heredia authored Sep 11, 2021
  c8393950
- Bug that stoped PSO with MOPAC · 819047ec
  Leandro Martinez Heredia authored Sep 11, 2021
  
  819047ec
Sep 08, 2021
- delete duplicated line: explorers={"BF": bf, "GA":ga, "RBF": rbf, "PSO": pso} · 63b4b8da
  Martin Lavecchia authored Sep 08, 2021
  
  63b4b8da
Sep 07, 2021
- remueve la creación de mopac_tmp · 160a42de
  Martin Lavecchia authored Sep 07, 2021
  
  160a42de
Sep 02, 2021
- se_exe_path and se_program_name as object properties · c9acf606
  Martin Lavecchia authored Sep 02, 2021
  
  c9acf606
Jul 25, 2021
- Post-merge-changes_final_final_V2_this-one · f3c85c9c
  Leandro Martinez Heredia authored Jul 25, 2021
  
  f3c85c9c
- Updated MyConfigReader from flexo-web · 7ce97073
  Leandro Martinez Heredia authored Jul 25, 2021
  
  7ce97073
- Post merge and gui corrections · b8749cc8
  Leandro Martinez Heredia authored Jul 25, 2021
  
  b8749cc8
- Merge branch 'flexo-gui' into 'master' · d6276bc1
  Leandro Martinez Heredia authored Jul 25, 2021
  d6276bc1
- Merge branch 'master' of https://gitlab.com/gqc/flexo into flexo-gui · a5723b6d
  Leandro Martinez Heredia authored Jul 25, 2021
  
  a5723b6d
- Post-merge correction · 57906114
  Leandro Martinez Heredia authored Jul 25, 2021
  
  57906114