Commits · dae5530e46ba898c4fd3e98a9bba45cb15403ce3 · nomad-lab / python-common · GitLab

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Mar 31, 2018
- Fixing settings for topology data. · dae5530e
  Berk Onat authored 7 years ago
  
  dae5530e
- Fixing load of load_pymolfile with Nonetype format. · 7cfa568c
  Berk Onat authored 7 years ago
  
  7cfa568c
- Fixed NoneType access for topocode. · 034d5e60
  Berk Onat authored 7 years ago
  
  034d5e60
- Fixed typo of fileloadname in MDDataAccess · 2faa22bc
  Berk Onat authored 7 years ago
  
  2faa22bc
Mar 30, 2018
- Removing ModuleNotFoundError exception for ASE · f711be7e
  Berk Onat authored 7 years ago
  
  f711be7e
- Added new replay settings to SmartParserCommon · 4ee42ae6
  Berk Onat authored 7 years ago
  
  4ee42ae6
- Added topology converter for Tinker files at MDDataAccess and replay settings to SmartParserCommon · 6002b92b
  Berk Onat authored 7 years ago
  
  6002b92b
Mar 23, 2018
- Adding GromosTopoReader to MDDataAccess with updates at SmartParser · 47485eb9
  Berk Onat authored 7 years ago
  
  47485eb9
Mar 13, 2018
- Correction for arrays in topology extraction through ParmEd in MDDataAccess · 8fd7c2a5
  Berk Onat authored 7 years ago
  
  8fd7c2a5
Mar 07, 2018
- Added AKMA units to SmartParserDictionary · 4434a469
  Berk Onat authored 7 years ago
  
  4434a469
- Flexiable recorder/parser functions added to SmartParser, Stream RTF, PAR,... · 418eed43
  Berk Onat authored 7 years ago
  418eed43
- Added ParmEd package to the requirements for extracting info of force field parameters in MD codes. · 44a3f97e
  Berk Onat authored 7 years ago
  
  44a3f97e
Feb 19, 2018
- automatically set calculation_file_uri · 66b372db
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  66b372db
Jan 29, 2018
- doc fix · 182b8be2
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  182b8be2
- try to use the local endpoint when resolving · 313885a7
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  313885a7
Jan 26, 2018
- updating ase · c2e3e1db
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  c2e3e1db
- structure_types: adding normalized_wysytax for proto recognizing · ea66bdfc
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  ea66bdfc
Jan 24, 2018
- synchronize 'archive.py' with the version from encyclopedia-pre-processing' · c8f05dd8
  Henning Glawe authored 7 years ago
  c8f05dd8
- Fixed several bugs related to topology info in MDDataAccess · 818da844
  Berk Onat authored 7 years ago
  
  818da844
Jan 23, 2018
- Corrected a typo in SmartParser. · f17b07a1
  Berk Onat authored 7 years ago
  
  f17b07a1
- Removed stdout.flush() at backend. Borken Pipe Error seams to exist when... · 4a7f51cc
  Berk Onat authored 7 years ago
  4a7f51cc
- Correct the order of items in the header dictionary assignment. · 23be8403
  Berk Onat authored 7 years ago
  
  23be8403
Jan 22, 2018
- json.dump fails for python3 with Broken Pipe Error for IO buffer due to .... · c69f5a2d
  Berk Onat authored 7 years ago
  c69f5a2d
- Fixed typo at file name variable in MDtraj reader at MDDataAccess. · 5baefb9b
  Berk Onat authored 7 years ago
  
  5baefb9b
- Corrected the routine for the trajectory package selector. · 63f9e408
  Berk Onat authored 7 years ago
  
  63f9e408
Jan 19, 2018
- Removed assignment for number of steps at trajectory in MDDataAccess · de366019
  Berk Onat authored 7 years ago
  
  de366019
Jan 18, 2018
- Add test/store to MetaInfoStorage, update table_reader in SmartParser and... · 956b9fb3
  Berk Onat authored 7 years ago
  956b9fb3
Jan 11, 2018
- adding fixed aflow urls for 16 exceptions · c7f08b1a
  Daria M. Tomecka authored 7 years ago
  
  c7f08b1a
Jan 09, 2018
- improved metainfo format of the added AFLOW data · d1ea2959
  Daria M. Tomecka authored 7 years ago
  
  d1ea2959
- add script with prototypes with AFLOW ID's and URL's (285) · bb5eccc6
  Daria M. Tomecka authored 7 years ago
  
  bb5eccc6
- Added missing docstrings, file version, and fixed bug in `nomad_query.username()` · f2b2af6d
  Benjamin Regler authored 7 years ago
  
  f2b2af6d
Jan 08, 2018
- Correctly resolve Nomad URIs and added new resolve parameters in `nomad_query` module · b5c109dd
  Benjamin Regler authored 7 years ago
  
  b5c109dd
Jan 05, 2018
- Add Nomad API Interface to Python modules · 802603d0
  Benjamin Regler authored 7 years ago
  
  802603d0
Dec 08, 2017
- Fixed trajectory checks in each attempt of heroistic read. · 54a7a987
  Berk Onat authored 7 years ago
  
  54a7a987
- Add missing natoms definition at failback when heroistic reading of trajectory... · f5a79c6b
  Berk Onat authored 7 years ago
  f5a79c6b
- Fixed numpy array update at MetaInfoStorage and string to list conversion at SmartParser · f3ca80af
  Berk Onat authored 7 years ago
  
  f3ca80af
Dec 04, 2017
- LICENSE is added to MDDataAccess package. · 7e66bd52
  Berk Onat authored 7 years ago
  
  7e66bd52
Dec 01, 2017
- Fixed typo in versions of pacakages at requirements · 374b0782
  Berk Onat authored 7 years ago
  
  374b0782
- Cleaned main routine of MDDataAccess · f2790cf8
  Berk Onat authored 7 years ago
  
  f2790cf8
- Fixed the interaction type list for NOMAD meta info in MDDataAccess · b7ed5f7d
  Berk Onat authored 7 years ago
  
  b7ed5f7d