Commits · master · nomad-lab / parser-gaussian

11 Sep, 2020 1 commit
- Further update of README.md; mv metadata.yml -> metadata.yaml · fa88a70b
  temok-mx authored Sep 11, 2020
  
  fa88a70b
10 Sep, 2020 1 commit
- Updated README.md; added metadata.yml; the lead branch is now master, inactive branches became tags · 22997a30
  temok-mx authored Sep 10, 2020
  
  22997a30
29 Apr, 2020 1 commit
- Imported fixes 1-11 @ nomad-lab/parser-gaussian#4 from @nomad-fair into @nomad-fair-metainfo · 3d51c6f6
  temok-mx authored Apr 29, 2020
  
  3d51c6f6
20 Mar, 2020 2 commits
- Parser optimizations. · 2e2a4cc9
  Markus Scheidgen authored Mar 20, 2020
  
  2e2a4cc9
- Remove dependency on old metainfo. · ab61bf9c
  Markus Scheidgen authored Mar 20, 2020
  
  ab61bf9c
19 Mar, 2020 2 commits
- Fixed gitignore. · c0a634e4
  Markus Scheidgen authored Mar 19, 2020
  
  c0a634e4
- Added metainfo python code. · 795f1076
  Markus Scheidgen authored Mar 19, 2020
  
  795f1076
12 Feb, 2020 1 commit
- parser-gaussian/issues/3#note_50717. Further updates to match current LibXC_v4.3.4 · 022a2af6
  temok-mx authored Feb 12, 2020
  
  022a2af6
06 Feb, 2020 1 commit

Gitlab parser-gaussian#3. Updated the dict that translates Gaussian... · 76e5c29e

temok-mx authored Feb 06, 2020

Gitlab parser-gaussian#3. Updated the dict that translates Gaussian XC-functional names into NOMAD convention (LibXC): B2PLYP, ROHF, CAM-B3LYP.

76e5c29e

16 Aug, 2019 1 commit
- Fixed broken calc to system refs. · 15d0110c
  Markus Scheidgen authored Aug 16, 2019
  
  15d0110c
10 Feb, 2019 1 commit
- Removed scala files. · 02c301eb
  Daniel Speckhard authored Feb 10, 2019
  
  02c301eb
08 Feb, 2019 1 commit
- Fixed section partitioning error with section_system. · f68330c5
  Daniel Speckhard authored Feb 08, 2019
  
  f68330c5
20 Jul, 2018 1 commit
- Updated copyright info. · 018ff68a
  Markus Scheidgen authored Jul 20, 2018
  
  018ff68a
13 Jul, 2018 1 commit
- Added copyright statements and license. · a158c505
  Markus Scheidgen authored Jul 13, 2018
  
  a158c505
25 Oct, 2017 1 commit
- license header for scala files · bf6bdf23
  Mohamed, Fawzi Roberto (fawzi) authored Oct 26, 2017
  
  bf6bdf23
12 Jul, 2017 1 commit
- Improved Gaussian parser with alternative parsing for eigenvalues and hybrid coefficients · 319583f0
  Rosendo Valero Montero authored Jul 12, 2017
  
  319583f0
31 Mar, 2017 2 commits
- Remove method strip in x_gaussian_settings · 11486bc2
  Rosendo Valero Montero authored Mar 31, 2017
  
  11486bc2
- Gaussian parser metadata "configuration_periodic_dimensions" and... · 476d73b8
  Rosendo Valero Montero authored Mar 31, 2017
```
Gaussian parser metadata "configuration_periodic_dimensions" and "simulation_cell" defined for molecules
```
  476d73b8
21 Feb, 2017 1 commit
- Changes to close x_gaussian_section_elstruc_method and section_XC_functionals properly · 9e4f528a
  Rosendo Valero Montero authored Feb 21, 2017
  
  9e4f528a
08 Oct, 2016 1 commit
- fixing infinite loop in frequences parsing · d68dc546
  Mohamed, Fawzi Roberto (fawzi) authored Oct 09, 2016
  
  d68dc546
14 Sep, 2016 1 commit
- Last version of Gaussian parser · 752a64e9
  Rosendo Valero Montero authored Sep 14, 2016
  
  752a64e9
13 Sep, 2016 1 commit
- Updated version with all metadata · a6cc5928
  Rosendo Valero Montero authored Sep 13, 2016
  
  a6cc5928
09 Sep, 2016 1 commit
- Last version of parser · cab51190
  Rosendo Valero Montero authored Sep 09, 2016
  
  cab51190
25 Jul, 2016 1 commit
- Improved parser and some new test output files · 81b61280
  Rosendo Valero Montero authored Jul 25, 2016
  
  81b61280
21 Jul, 2016 1 commit
- Improved parser · 805e2672
  Rosendo Valero Montero authored Jul 21, 2016
  
  805e2672
19 Jul, 2016 5 commits
- Gaussian parser with ground and excited state energies · 59b7d7a5
  Rosendo Valero Montero authored Jul 19, 2016
  
  59b7d7a5
- Gaussian parser with ground and excited state energies · 5541fb80
  Rosendo Valero Montero authored Jul 19, 2016
  
  5541fb80
- Gaussian parser with ground and excited state energies · 891a92d6
  Rosendo Valero Montero authored Jul 19, 2016
  
  891a92d6
- Gaussian parser with ground and excited state energies · 8fcd1fc2
  Rosendo Valero Montero authored Jul 19, 2016
  
  8fcd1fc2
- Gaussian parser with ground and excited state energies · cf285c82
  Rosendo Valero Montero authored Jul 19, 2016
  
  cf285c82
08 Jul, 2016 1 commit

improve parser · 49bc2765

Mohamed, Fawzi Roberto (fawzi) authored Jul 08, 2016

still failing because a new single_configuration_calculations section should
be opened for every single configuration calculation (for example every geoopt step).

49bc2765

05 Jul, 2016 2 commits
- Modified output test file · 4e663d50
  Rosendo Valero Montero authored Jul 05, 2016
  
  4e663d50
- Version of Gaussian parser with method processing · be866d09
  Rosendo Valero Montero authored Jul 05, 2016
  
  be866d09
23 Jun, 2016 2 commits
- Change variable name from python2Exe to pythonExe · d62c48ba
  ankit kariryaa authored Jun 23, 2016
  
  d62c48ba
- Add test env for python2 (python3 is te default now) · ce5b4b00
  ankit kariryaa authored Jun 23, 2016
  
  ce5b4b00
22 Jun, 2016 1 commit
- avoid double meit of program_name (fixed value and regexp name) · 32c71992
  Mohamed, Fawzi Roberto (fawzi) authored Jun 22, 2016
  
  32c71992
21 Jun, 2016 1 commit
- python3: futurize stage2 · 4784f215
  Mohamed, Fawzi Roberto (fawzi) authored Jun 21, 2016
  
  4784f215
20 Jun, 2016 1 commit
- Gaussian parser including up to force constant matrix · e5f2c88a
  Rosendo Valero Montero authored Jun 20, 2016
  
  e5f2c88a
10 Jun, 2016 1 commit
- Several new sections added · beb2cbbe
  Rosendo Valero Montero authored Jun 10, 2016
  
  beb2cbbe
19 May, 2016 1 commit
- fix for metainfo rename target_multiplicity spin_target_multiplicity · 16a72f9e
  Mohamed, Fawzi Roberto (fawzi) authored May 19, 2016
  
  16a72f9e