Commits · 2997aa122f64a365e7c90ddcb7d417823ddf421c · nomad-lab / parser-gaussian

26 Jan, 2019 1 commit
- meta 2.0 changes · 2997aa12
  Mohamed, Fawzi Roberto (fawzi) authored Jan 26, 2019
  
  2997aa12
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
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 4 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 · 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

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 1 commit
- Version of Gaussian parser with method processing · be866d09
  Rosendo Valero Montero authored Jul 05, 2016
  
  be866d09
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
17 May, 2016 2 commits
- more renames from web_public · bb48b224
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
  
  bb48b224
- applying obvious metadata renames · 67796b15
  Mohamed, Fawzi Roberto (fawzi) authored May 17, 2016
```
section_system_description -> section_system
cell_associated -> cell_dependent
```
  67796b15
11 May, 2016 1 commit
- Simplified version of parser · 6994bd4b
  Rosendo Valero Montero authored May 11, 2016
  
  6994bd4b
22 Apr, 2016 1 commit
- g09 tests · 88c0a800
  Rosendo Valero Montero authored Apr 22, 2016
  
  88c0a800
15 Apr, 2016 1 commit
- fixing and removing logging · bfe3311f
  Mohamed, Fawzi Roberto (fawzi) authored Apr 15, 2016
  
  bfe3311f
29 Mar, 2016 1 commit
- Add program_name and program_basis_set_type · d31460b4
  ankit kariryaa authored Mar 30, 2016
  
  d31460b4
15 Mar, 2016 1 commit
- Update of element labels and geometry parsing · db28c8d7
  Rosendo Valero Montero authored Mar 15, 2016
  
  db28c8d7
29 Jan, 2016 1 commit
- First version of Gaussian parser including geometry · 827f7b22
  Rosendo Valero Montero authored Jan 29, 2016
  
  827f7b22
18 Dec, 2015 3 commits
- section_single_point_evaluation -> section_single_configuration_calculation · f3b01882
  Mohamed, Fawzi Roberto (fawzi) authored Dec 18, 2015
  
  f3b01882
- cleanup · a6304358
  Mohamed, Fawzi Roberto (fawzi) authored Dec 18, 2015
  
  a6304358
- adding context, using SM for simple matcher · d483892a
  Mohamed, Fawzi Roberto (fawzi) authored Dec 18, 2015
  
  d483892a
16 Dec, 2015 1 commit
- initial commit: skeleton based on the simple parser infrastructure · 92dcde8e
  Mohamed, Fawzi Roberto (fawzi) authored Dec 16, 2015
  
  92dcde8e