Commits · master · nomad-lab / parser-phonopy

03 Feb, 2021 1 commit
- Fix issue #491 · ce55910c
  Alvin Noe Ladines authored Feb 03, 2021
  
  ce55910c
26 Jan, 2021 2 commits
- Added error handler in reading fhiaims · 0bdd8ab6
  Alvin Noe Ladines authored Jan 26, 2021
  
  0bdd8ab6
- Fixed issue #484 · edec79da
  Alvin Noe Ladines authored Jan 26, 2021
  
  edec79da
30 Dec, 2020 1 commit
- Implement text_parser changes · c09f6414
  Alvin Noe Ladines authored Dec 30, 2020
  
  c09f6414
29 Oct, 2020 2 commits
- Added kwargs to PhonopyParser · 3a846398
  Alvin Noe Ladines authored Oct 29, 2020
  
  3a846398
- Restructure parser, fix to issue #439 · c9582b3a
  Alvin Noe Ladines authored Oct 29, 2020
  
  c9582b3a
26 Oct, 2020 1 commit
- Fixed issue with calculation references not being processed. · bc9be212
  Lauri Himanen authored Oct 26, 2020
  
  bc9be212
13 Sep, 2020 1 commit
- Merge branch 'master' of https://gitlab.mpcdf.mpg.de/nomad-lab/parser-phonopy · 59ecd6cd
  temok-mx authored Sep 13, 2020
```
Updated the phonopy parser to the right commit-tmk
```
  59ecd6cd
11 Sep, 2020 3 commits
- Further update of README.md; mv metadata.yml -> metadata.yaml · 4ee1175a
  temok-mx authored Sep 11, 2020 and Markus Scheidgen committed Sep 11, 2020
  
  4ee1175a
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · bb825b86
  temok-mx authored Sep 10, 2020 and Markus Scheidgen committed Sep 11, 2020
  
  bb825b86
- Further update of README.md; mv metadata.yml -> metadata.yaml · 2e120c5f
  temok-mx authored Sep 11, 2020
  
  2e120c5f
10 Sep, 2020 1 commit
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · b4cfe405
  temok-mx authored Sep 10, 2020
  
  b4cfe405
25 Aug, 2020 1 commit
- Added support for phonony db, switched to metainfo · 6af93535
  Alvin Noe Ladines authored Aug 25, 2020
  
  6af93535
02 Jul, 2020 1 commit
- Use nomad-lab version of phonopy on pypi. · 99f57632
  Markus Scheidgen authored Jul 02, 2020
  
  99f57632
09 Jun, 2020 1 commit

The heat capacity was erroneously reported for the smaller base system cell... · 5b669629

Lauri Himanen authored Jun 09, 2020

The heat capacity was erroneously reported for the smaller base system cell size. Now it is correctly reported per the supercell that is referenced by the section_single_configuration_calculation.

5b669629

04 May, 2020 2 commits
- Wrapped reference resolution with exception catching to avoid issues when... · d054d15c
  Lauri Himanen authored May 04, 2020
```
Wrapped reference resolution with exception catching to  avoid issues when running in test environment which does not have access to referenced calculations.
```
  d054d15c
- Made the parser use references that are relative to upload root. · 1ab5a1ee
  Lauri Himanen authored May 04, 2020
  
  1ab5a1ee
08 Apr, 2020 2 commits
- Merged recent changes. · 09bc6105
  Markus Scheidgen authored Apr 08, 2020
  
  09bc6105
- Simplifying setup.py. · 753984f6
  Markus Scheidgen authored Apr 08, 2020
  
  753984f6
07 Apr, 2020 1 commit
- Added support for newer ASE version. · eac05cd4
  Lauri Himanen authored Apr 07, 2020
  
  eac05cd4
20 Mar, 2020 1 commit
- Remove dependency on old metainfo. · 655554d0
  Markus Scheidgen authored Mar 20, 2020
  
  655554d0
19 Mar, 2020 1 commit
- Added metainfo python code. · c6fe788d
  Markus Scheidgen authored Mar 19, 2020
  
  c6fe788d
13 Aug, 2019 1 commit
- Replaced system.exit with exceptions. · ae1f7175
  Markus Scheidgen authored Aug 13, 2019
  
  ae1f7175
12 Aug, 2019 1 commit
- Reimplemented the fairdi integration. · be07b559
  Markus Scheidgen authored Aug 12, 2019
  
  be07b559
08 May, 2019 1 commit
- Phonopy fix to directory structure. · a41c1213
  Daniel Speckhard authored May 08, 2019
  
  a41c1213
12 Mar, 2019 1 commit
- nomad-faird integration. · a2f03d73
  Daniel Speckhard authored Mar 12, 2019
  
  a2f03d73
20 Jul, 2018 1 commit
- Merge branch 'auto-license-info' into 'master' · 6236d903
  Markus Scheidgen authored Jul 20, 2018
```
Automatized changes to license and copyright information

See merge request !1
```
  6236d903
13 Jul, 2018 1 commit
- Added copyright statements and license. · 0cf05858
  Markus Scheidgen authored Jul 13, 2018
  
  0cf05858
25 Oct, 2017 1 commit
- license header for scala files · 1e922122
  Mohamed, Fawzi Roberto (fawzi) authored Oct 26, 2017
  
  1e922122
23 Feb, 2017 1 commit
- utf8 gammautf8 gammautf8 gammautf8 gammautf8 gammautf8 gammautf8 gammautf8 gamma · 147a3165
  Simoes Brambila, Danilo (brambila) authored Feb 23, 2017
  
  147a3165
30 Jan, 2017 1 commit
- fix calc to calc kinnd in ref (not repeating) · b8621961
  Mohamed, Fawzi Roberto (fawzi) authored Jan 30, 2017
  
  b8621961
16 Jan, 2017 1 commit
- fix calculation_to_calculation_kind · 4e1991c1
  Mohamed, Fawzi Roberto (fawzi) authored Jan 16, 2017
  
  4e1991c1
13 Jan, 2017 1 commit
- impove references · 53decaa6
  Mohamed, Fawzi Roberto (fawzi) authored Jan 13, 2017
  
  53decaa6
10 Jan, 2017 4 commits
- Minor bugfix · ac0f1b67
  Hagen-Henrik Kowalski authored Jan 10, 2017
  
  ac0f1b67
- changed Basesystem to subsystem · ee30fadd
  Hagen-Henrik Kowalski authored Jan 10, 2017
  
  ee30fadd
- Added refs · e4abc36a
  Hagen-Henrik Kowalski authored Jan 10, 2017
  
  e4abc36a
- Added · 944d4f1d
  Hagen-Henrik Kowalski authored Jan 10, 2017
```
program_name
program_version
configuration_periodic_dimensions
single_configuration_calculation_to_system_ref
single_configuration_to_calculation_method_ref

And free energy is now given per atom not per cell
```
  944d4f1d
18 Dec, 2016 1 commit
- fix ref output · ea9a8d16
  Mohamed, Fawzi Roberto (fawzi) authored Dec 18, 2016
  
  ea9a8d16
15 Dec, 2016 2 commits
- added flags to specify that band structure and dos are vibrational · cdcebfd1
  Hagen-Henrik Kowalski authored Dec 15, 2016
  
  cdcebfd1
- Added calculation_method_kind to identify band structure etc. as vibrational · bb0a0839
  Hagen-Henrik Kowalski authored Dec 15, 2016
  
  bb0a0839