Commits · master · FraME-projects / PyFraME · GitLab

Jun 16, 2023
- Fix MFCC bug causing lone atoms to not be added to concap · f5372d36
  Jógvan Magnus Haugaard Olsen authored Jun 30, 2022
  
  f5372d36
Jun 08, 2023
- Allow basis to be specified as dictionary · 0206e854
  Peter Reinholdt authored Jun 08, 2023 and Jógvan Magnus Haugaard Olsen committed Jun 08, 2023
  
  0206e854
Jun 07, 2023
- Disable strict hostkey checking with ssh · 7489c034
  Peter Reinholdt authored Jun 07, 2023 and Jógvan Magnus Haugaard Olsen committed Jun 07, 2023
  
  7489c034
Mar 01, 2023
- Fix bug in PDE writer selection logic · db22ae01
  Peter Reinholdt authored Mar 01, 2023 and Jógvan Magnus Haugaard Olsen committed Mar 01, 2023
  
  db22ae01
Feb 14, 2022
- Truncate git hash when printing version info · 49885b69
  Peter Reinholdt authored Feb 14, 2022 and Jógvan Magnus Haugaard Olsen committed Feb 14, 2022
  
  49885b69
Feb 09, 2022
- Add version info to mol files and frame potentials · 790fd6d0
  Peter Reinholdt authored Feb 09, 2022
  
  790fd6d0
Feb 08, 2022
- Print version in pelib potential files · 98dd1754
  Peter Reinholdt authored Feb 08, 2022 and Jógvan Magnus Haugaard Olsen committed Feb 08, 2022
  
  98dd1754
Dec 10, 2021
- Add SOL as name for water · 3eec2688
  Jógvan Magnus Haugaard Olsen authored Dec 10, 2021
  
  3eec2688
Jul 15, 2021
- Add HSD and HSE as amino acid names · f329a25b
  Peter Reinholdt authored Jul 15, 2021 and Jógvan Magnus Haugaard Olsen committed Jul 15, 2021
  
  f329a25b
Jul 08, 2021
- Fix for PDBs with identical resid, chainid, and resname entries · fc622556
  Peter Reinholdt authored Jul 08, 2021 and Jógvan Magnus Haugaard Olsen committed Jul 08, 2021
  
  fc622556
Jun 07, 2021
- Final changes for 0.4.0 release · caddc7e7
  Jógvan Magnus Haugaard Olsen authored Jun 07, 2021
  
  View commits for tag 0.4.0 0.4.0
  
  caddc7e7
Jun 06, 2021
- Prepare for 0.4.0 release · d0b964ec
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  d0b964ec
- Raise Exception if Dalton LoProp output file is empty or non-existent · 0e85763e
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  
  0e85763e
- Redistribute surplus charge of non-MFCC standard potential fragments · 76c186c8
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  
  76c186c8
- Skip ions when finding bonded fragments · 15333e3d
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  
  15333e3d
- Add loprop and daltools to requirements · f3b8bc01
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  
  f3b8bc01
- Modify CI pipeline · e2a1ad8a
  Jógvan Magnus Haugaard Olsen authored Jun 06, 2021
  e2a1ad8a
- Bump requirement to Python 3.7 · de347607
  Jógvan Magnus Haugaard Olsen authored Jun 04, 2021
  
  de347607
Apr 08, 2021
- Add AMBER Lipid14 and Lipid17 charges · 792c9314
  Jógvan Magnus Haugaard Olsen authored Apr 08, 2021
  
  792c9314
Apr 06, 2021
- Adjust averaged lipid embedding parameters · 61515f76
  Jógvan Magnus Haugaard Olsen authored Apr 06, 2021
  
  61515f76
Mar 24, 2021
- Read and add potential parameters even if zero · deec878d
  Jógvan Magnus Haugaard Olsen authored Mar 24, 2021
  
  deec878d
Feb 23, 2021
- Reanalyze bonding when resetting system · 32f01efd
  Jógvan Magnus Haugaard Olsen authored Feb 23, 2021
  
  32f01efd
Feb 22, 2021
- Enable regex when selecting atoms for fragment splitting · 32d2a5bb
  Jógvan Magnus Haugaard Olsen authored Feb 22, 2021
  
  32d2a5bb
Feb 21, 2021
- Fix reset of the molecular system · d38f3f7b
  Jógvan Magnus Haugaard Olsen authored Feb 21, 2021
  
  d38f3f7b
Sep 24, 2020
- Fix for systems with PDE and standard potential regions 💯 · 176c598b
  Peter Reinholdt authored Sep 24, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 24, 2020
  
  176c598b
Sep 21, 2020
- Fixes standalone density / repulsion / density + repulsion calculations · 389c7ce0
  Peter Reinholdt authored Sep 21, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 21, 2020
  
  389c7ce0
Sep 09, 2020
- Write mol file in Dalton LoProp calcs (fixes bug in previous commit) · 880d1e8b
  Peter Reinholdt authored Sep 09, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 09, 2020
  
  880d1e8b
Sep 07, 2020
- Reduce cost of PDE calculations · e0a3582b
  Peter Reinholdt authored Sep 07, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 07, 2020
  
  e0a3582b
Sep 03, 2020
- Add method that returns remaining fragments · 8d1ab3a6
  Peter Reinholdt authored Sep 03, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 03, 2020
  
  8d1ab3a6
Sep 02, 2020
- Process jobs without ssh when using only a single local machine · 432d5e20
  Peter Reinholdt authored Sep 02, 2020 and Jógvan Magnus Haugaard Olsen committed Sep 02, 2020
  
  432d5e20
Aug 28, 2020
- Simplify region options · a95b6657
  Peter Reinholdt authored Aug 28, 2020 and Jógvan Magnus Haugaard Olsen committed Aug 28, 2020
  
  a95b6657
- Check for write and execute access to scratch directory · 05f62f77
  Peter Reinholdt authored Aug 28, 2020 and Jógvan Magnus Haugaard Olsen committed Aug 28, 2020
  
  05f62f77
Aug 26, 2020
- Remove atomic options · 2e61cc8d
  Peter Reinholdt authored Aug 26, 2020 and Jógvan Magnus Haugaard Olsen committed Aug 26, 2020
  
  2e61cc8d
May 11, 2020
- Cleanup for 0.3.0 release · 62c395b0
  Jógvan Magnus Haugaard Olsen authored May 11, 2020
  
  View commits for tag 0.3.0 0.3.0
  
  62c395b0
May 10, 2020
- Add polarizable density embedding (PDE) model · 531b7528
  Peter Reinholdt authored May 10, 2020 and Jógvan Magnus Haugaard Olsen committed May 10, 2020
  
  531b7528
Apr 27, 2020
- Add extra residue names · dacff751
  Peter Reinholdt authored Apr 27, 2020
  
  dacff751
Dec 10, 2019
- Remove use of Numba and use instead SciPy and NumPy · 42101d02
  Peter Reinholdt authored Dec 10, 2019 and Jógvan Magnus Haugaard Olsen committed Dec 10, 2019
  
  42101d02
Oct 31, 2019
- Add element guessing to PDB file reader · 535f1845
  Peter Reinholdt authored Oct 31, 2019 and Jógvan Magnus Haugaard Olsen committed Oct 31, 2019
  
  535f1845
- Search for terminal parameters if non-terminal parameters are not found · b0976271
  Peter Reinholdt authored Oct 31, 2019 and Jógvan Magnus Haugaard Olsen committed Oct 31, 2019
  
  b0976271
Jun 20, 2019
- Rename cp3 potential and update changelog · e7f6e50e
  Jógvan Magnus Haugaard Olsen authored Jun 20, 2019
  
  e7f6e50e