Commits · master · nomad-lab / parser-amber

11 Sep, 2020 1 commit
- Further update of README.md; mv metadata.yml -> metadata.yaml · f2cf1580
  temok-mx authored Sep 11, 2020
  
  f2cf1580
10 Sep, 2020 1 commit
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · 5a286d39
  temok-mx authored Sep 10, 2020
  
  5a286d39
22 Jul, 2020 2 commits
- Merge branch 'nomad-fair-metainfo' of... · e7077c9a
  Markus Scheidgen authored Jul 22, 2020
```
Merge branch 'nomad-fair-metainfo' of https://gitlab.mpcdf.mpg.de/nomad-lab/parser-amber into nomad-fair-metainfo
```
  e7077c9a
- Removed smart parser dep on old metainfo. · cf77e7ed
  Markus Scheidgen authored Jul 22, 2020
  
  cf77e7ed
01 Jul, 2020 1 commit
- Fixed dependencies in setup.py that broke the install process. · 56e9412d
  Markus Scheidgen authored Jul 01, 2020
  
  56e9412d
12 May, 2020 2 commits
- Adapted to nomad-fair. · 09b52a74
  Markus Scheidgen authored May 12, 2020
  
  09b52a74
- Adapted to nomad-fair. · 0865874d
  Markus Scheidgen authored May 12, 2020
  
  0865874d
04 May, 2020 1 commit
- Added more parsers to NOMAD · 6656ac16
  Markus Scheidgen authored May 04, 2020
  
  6656ac16
20 Jul, 2018 1 commit
- Merge branch 'auto-license-info' into 'master' · 65077108
  Markus Scheidgen authored Jul 20, 2018
```
Automatized changes to license and copyright information

See merge request !1
```
  65077108
13 Jul, 2018 1 commit
- Added copyright statements and license. · 6b98c667
  Markus Scheidgen authored Jul 13, 2018
  
  6b98c667
09 Apr, 2018 2 commits
- Fixed typo in meta info of restrictions · 15a345ab
  Berk Onat authored Apr 09, 2018
  
  15a345ab
- Adding meta info for uri/file restrictions with section_restricted_uri · 4ac272a1
  Berk Onat authored Apr 09, 2018
  
  4ac272a1
01 Dec, 2017 1 commit
- Add license · 06a9d552
  Berk Onat authored Dec 01, 2017
  
  06a9d552
25 Oct, 2017 1 commit
- license header for scala files · 01766ca9
  Mohamed, Fawzi Roberto (fawzi) authored Oct 26, 2017
  
  01766ca9
22 Aug, 2017 1 commit
- Update README.md · 4c9250aa
  Berk Onat authored Aug 22, 2017
  
  4c9250aa
28 Jul, 2017 3 commits
- Fix autotests · 206894f1
  Berk Onat authored Jul 28, 2017
  
  206894f1
- Fixed typo in test file names · 64e304d3
  Berk Onat authored Jul 28, 2017
  
  64e304d3
- Fix: do not add section_system if there are no topology or trajectory files · c575b5a2
  Berk Onat authored Jul 28, 2017
  
  c575b5a2
27 Jul, 2017 1 commit
- Fixed NoneType issue at trajectory_reader for MDtraj support · 2aebb6ed
  Berk Onat authored Jul 27, 2017
  
  2aebb6ed
21 Jul, 2017 4 commits
- added support to read trajectory without topology file for netcdf files · 187971cb
  Berk Onat authored Jul 21, 2017
  
  187971cb
- Added missing topology files to examples · e613fc13
  Berk Onat authored Jul 21, 2017
  
  e613fc13
- Added tag to repo · 48777d36
  Berk Onat authored Jul 21, 2017
  
  48777d36
- Modifications for None and numpy passes at Dictionaries and MetaInfoStorage · 46558b8d
  Berk Onat authored Jul 21, 2017
  
  46558b8d
20 Jul, 2017 2 commits
- Corrected Scale typo in tests · 6f5cedbd
  Berk Onat authored Jul 20, 2017
  
  6f5cedbd
- Add AMBER to Scala main and test routines · 1e2c16c9
  Berk Onat authored Jul 20, 2017
  
  1e2c16c9
19 Jul, 2017 6 commits
- Modified iread generator of trajectory_reader to supply lattice vectors. · 0a09b531
  Berk Onat authored Jul 19, 2017
  
  0a09b531
- Corrected the example · fbca764d
  Berk Onat authored Jul 19, 2017
  
  fbca764d
- Corrected convertUnits and add support to handle numpy arrays · 2492c8cf
  Berk Onat authored Jul 19, 2017
  
  2492c8cf
- Removed unnecessary comments in SMs · 0e6743c8
  Berk Onat authored Jul 19, 2017
  
  0e6743c8
- Clean codes from unnecessary comments · b23cc99a
  Berk Onat authored Jul 19, 2017
  
  b23cc99a
- Correction for listing at interaction_type and atom_type definitions. · 1f01ce9e
  Berk Onat authored Jul 19, 2017
  
  1f01ce9e
18 Jul, 2017 5 commits
- Merge branch 'master' of gitlab.mpcdf.mpg.de:nomad-lab/parser-amber · 4a891d98
  Berk Onat authored Jul 18, 2017
```
Added dictionary support for unit convertion
```
  4a891d98
- Added dictionary support for unit convertion · ef632322
  Berk Onat authored Jul 18, 2017
  
  ef632322
- Update README.md · 651126da
  Berk Onat authored Jul 18, 2017
  
  651126da
- Update README.md · 2b4073c8
  Berk Onat authored Jul 18, 2017
  
  2b4073c8
- Corrected a typo in x_amber metainfo · 8ab0c666
  Berk Onat authored Jul 18, 2017
  
  8ab0c666
14 Jul, 2017 2 commits
- Comments are formated · 08d245f5
  Berk Onat authored Jul 14, 2017
  
  08d245f5
- Flow of the section open/closes corrected with topology/system addition · f8317c70
  Berk Onat authored Jul 14, 2017
  
  f8317c70
12 Jul, 2017 1 commit
- Data of frame_sequence and single_conf_calc sections are generated in correct order. · 8cc4a62c
  Berk Onat authored Jul 12, 2017
  
  8cc4a62c
11 Jul, 2017 1 commit
- Corrected MapDictionary/MetaInfoStorage behaviour on Meta Name (matchStr) conversion. · 488d0409
  Berk Onat authored Jul 11, 2017
  
  488d0409