Commits · legacy-metainfo · nomad-lab / parser-cpmd · GitLab

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This is an archived project. Repository and other project resources are read-only.

Feb 05, 2019
- Removed fairdi logging. · a8b323f8
  Daniel Speckhard authored 6 years ago
  
  View commits for tag legacy-metainfo legacy-metainfo
  
  a8b323f8
- removed scala references. removed nomad-fairdi logging. · ffbca208
  Daniel Speckhard authored 6 years ago
  
  ffbca208
Jan 31, 2019
- Fixed setup.py to install submodules. · 66f2f270
  Markus Scheidgen authored 6 years ago
  
  66f2f270
Jan 28, 2019
- Removed unused import. · 7128e932
  Daniel Speckhard authored 6 years ago
  
  7128e932
- Fixed directory naming error in MANIFEST.in file. · 8ada1eb9
  Daniel Speckhard authored 6 years ago
  
  8ada1eb9
- Fixed setup.py so pickle file is included. · 836c3083
  Daniel Speckhard authored 6 years ago
  
  836c3083
- Added a MANIFEST.in to include pickle file in pypi. · 63970a5f
  Daniel Speckhard authored 6 years ago
  
  63970a5f
Jan 07, 2019
- Fixed gitignore file. · 1ae26aee
  Daniel Speckhard authored 6 years ago
  
  1ae26aee
- Updated cpmd to nomad-fair. · ca6808a5
  Daniel Speckhard authored 6 years ago
  
  ca6808a5
Jul 20, 2018
- Merge branch 'auto-license-info' into 'master' · 0dd1bb1c
  Markus Scheidgen authored 6 years ago
  
  Automatized changes to license and copyright information See merge request nomad-lab/parser-cpmd!1
  View commits for tag preMetaRename preMetaRename
  
  0dd1bb1c
Jul 13, 2018
- Added copyright statements and license. · c46ccb03
  Markus Scheidgen authored 6 years ago
  
  c46ccb03
Oct 25, 2017
- license header for scala files · eec87d55
  Mohamed, Fawzi Roberto (fawzi) authored 7 years ago
  
  eec87d55
Oct 19, 2017
- Simplified setup.py. · 00a1d60f
  Lauri Himanen authored 7 years ago
  
  00a1d60f
Oct 18, 2017
- Fixed naming in readme, started using the new way of giving the input file to the parser. · 2f54b247
  Lauri Himanen authored 7 years ago
  
  2f54b247
Oct 16, 2017
- Restructured the folders and files to use a common project structure, updated readme. · 78069e1b
  Lauri Himanen authored 7 years ago
  
  78069e1b
Oct 12, 2017
- Reverted metainfo name change. · d5b4cc75
  Lauri Himanen authored 7 years ago
  
  d5b4cc75
Oct 10, 2017
- Fixed renamed metainfo (cell_associated to cell dependent), fixed issues in the regression testing. · 8c472435
  Lauri Himanen authored 7 years ago
  
  8c472435
Feb 23, 2017
- Fixed issue with missing references from scc to method. · d2d9a1e8
  Lauri Himanen authored 8 years ago
  
  d2d9a1e8
Nov 18, 2016
- Did some renamings according to the changes in baseclasses.py. · 7c1364dc
  Lauri Himanen authored 8 years ago
  
  View commits for tag 1.4.0 1.4.0
  
  7c1364dc
Sep 27, 2016
- Added modules for vibration and properties calculation, fixed issues with... · 41dcc781
  Lauri Himanen authored 8 years ago
  
  Added modules for vibration and properties calculation, fixed issues with global cache having uninitialized values, fixedissues with empty MD information.
  View commits for tag 1.3.0 1.3.0
  
  41dcc781
Sep 26, 2016
- scala: fix cpmd recognition (trailing space,...) · 0f19740f
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  0f19740f
Sep 12, 2016
- Fixed various bugs found in testing, added support for BOMD, moved regressions... · aa03af02
  Lauri Himanen authored 8 years ago
  
  Fixed various bugs found in testing, added support for BOMD, moved regressions tests to different folder.
  aa03af02
Sep 07, 2016
- Removed unnecessary access of results by index 0 from test cases. · faa02a1f
  Lauri Himanen authored 8 years ago
  
  View commits for tag 1.2.0 1.2.0
  
  faa02a1f
Sep 05, 2016
- Corrected typo. · bc6c6072
  Lauri Himanen authored 8 years ago
  
  bc6c6072
Jul 29, 2016
- Added the parsing of periodicity and XC functional. XC functional parsing... · e82b9773
  Lauri Himanen authored 8 years ago
  
  Added the parsing of periodicity and XC functional. XC functional parsing still needs some work, but the most common ones work.
  View commits for tag 1.0.0 1.0.0
  
  e82b9773
Jul 28, 2016
- Now MD parsing can handle different files and print settings gracefully. · aab8112b
  Lauri Himanen authored 8 years ago
  
  aab8112b
Jul 27, 2016
- Added lot of MD parsing functionality. · 08adf1f0
  Lauri Himanen authored 8 years ago
  
  08adf1f0
Jul 26, 2016
- Started parsing MD runs. · 6851d4cb
  Lauri Himanen authored 8 years ago
  
  6851d4cb
Jul 20, 2016
- Fixed issue that created only one section_system in geo_opt. · 43954fc7
  Lauri Himanen authored 8 years ago
  
  43954fc7
- The initial version of geo opt parsing now ready. · d49fa530
  Lauri Himanen authored 8 years ago
  
  d49fa530
Jul 15, 2016
- Started implementing geoopt parsing. · c7db28d7
  Lauri Himanen authored 8 years ago
  
  c7db28d7
Jul 13, 2016
- Changed the python pickle protocol to 2 to support python2. · 70c8ba57
  Lauri Himanen authored 8 years ago
  
  70c8ba57
- Removed the use of the pytz module, created own timezone class. · 9e3c8a36
  Lauri Himanen authored 8 years ago
  
  9e3c8a36
- Removed the use of the datetime.timestamp() function since python2 doesn't support it. · 4f8676f1
  Lauri Himanen authored 8 years ago
  
  4f8676f1
Jul 12, 2016
- Added missing metafile. · 7acc349b
  Lauri Himanen authored 8 years ago
  
  7acc349b
- Removed duplicate file in scala. · 2b0b927c
  Lauri Himanen authored 8 years ago
  
  2b0b927c
- Added input parsing. · 78d04dcb
  Lauri Himanen authored 8 years ago
  
  78d04dcb
Jul 07, 2016
- Added the CPMD banner as the scala regular expression matcher. · 598042f6
  Lauri Himanen authored 8 years ago
  
  598042f6
- Single point parsing basics done, trying to get the scala integration working. · f0ce17c0
  Lauri Himanen authored 8 years ago
  
  f0ce17c0
Jul 06, 2016
- Parsing of single point calculations underway. · 11e7b780
  Lauri Himanen authored 8 years ago
  
  11e7b780