Commits · 11486bc2e58950cdec410c2d45dba724e9e9b7e5 · nomad-lab / parser-gaussian · GitLab

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Mar 31, 2017
- Remove method strip in x_gaussian_settings · 11486bc2
  Rosendo Valero Montero authored 8 years ago
  
  11486bc2
- Gaussian parser metadata "configuration_periodic_dimensions" and... · 476d73b8
  Rosendo Valero Montero authored 8 years ago
  476d73b8
Feb 21, 2017
- Changes to close x_gaussian_section_elstruc_method and section_XC_functionals properly · 9e4f528a
  Rosendo Valero Montero authored 8 years ago
  
  9e4f528a
Oct 08, 2016
- fixing infinite loop in frequences parsing · d68dc546
  Mohamed, Fawzi Roberto (fawzi) authored 8 years ago
  
  View commits for tag 2.2.0 2.2.0
  
  d68dc546
Sep 14, 2016
- Last version of Gaussian parser · 752a64e9
  Rosendo Valero Montero authored 8 years ago
  
  752a64e9
Sep 13, 2016
- Updated version with all metadata · a6cc5928
  Rosendo Valero Montero authored 8 years ago
  
  a6cc5928
Sep 09, 2016
- Last version of parser · cab51190
  Rosendo Valero Montero authored 8 years ago
  
  cab51190
Jul 25, 2016
- Improved parser and some new test output files · 81b61280
  Rosendo Valero Montero authored 8 years ago
  
  View commits for tag 2.1.0 2.1.0
  
  81b61280
Jul 21, 2016
- Improved parser · 805e2672
  Rosendo Valero Montero authored 8 years ago
  
  805e2672
Jul 19, 2016
- Gaussian parser with ground and excited state energies · 59b7d7a5
  Rosendo Valero Montero authored 8 years ago
  
  59b7d7a5
- Gaussian parser with ground and excited state energies · 891a92d6
  Rosendo Valero Montero authored 8 years ago
  
  891a92d6
- Gaussian parser with ground and excited state energies · 8fcd1fc2
  Rosendo Valero Montero authored 8 years ago
  
  8fcd1fc2
- Gaussian parser with ground and excited state energies · cf285c82
  Rosendo Valero Montero authored 8 years ago
  
  cf285c82
Jul 08, 2016
- improve parser · 49bc2765
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  49bc2765
Jul 05, 2016
- Version of Gaussian parser with method processing · be866d09
  Rosendo Valero Montero authored 9 years ago
  
  be866d09
Jun 22, 2016
- avoid double meit of program_name (fixed value and regexp name) · 32c71992
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  32c71992
Jun 21, 2016
- python3: futurize stage2 · 4784f215
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  4784f215
Jun 20, 2016
- Gaussian parser including up to force constant matrix · e5f2c88a
  Rosendo Valero Montero authored 9 years ago
  
  e5f2c88a
Jun 10, 2016
- Several new sections added · beb2cbbe
  Rosendo Valero Montero authored 9 years ago
  
  beb2cbbe
May 19, 2016
- fix for metainfo rename target_multiplicity spin_target_multiplicity · 16a72f9e
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  16a72f9e
May 17, 2016
- more renames from web_public · bb48b224
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  bb48b224
- applying obvious metadata renames · 67796b15
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  67796b15
May 11, 2016
- Simplified version of parser · 6994bd4b
  Rosendo Valero Montero authored 9 years ago
  
  6994bd4b
Apr 22, 2016
- g09 tests · 88c0a800
  Rosendo Valero Montero authored 9 years ago
  
  88c0a800
Apr 15, 2016
- fixing and removing logging · bfe3311f
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  View commits for tag 2.0.0 2.0.0
  
  bfe3311f
Mar 29, 2016
- Add program_name and program_basis_set_type · d31460b4
  ankit kariryaa authored 9 years ago
  
  d31460b4
Mar 15, 2016
- Update of element labels and geometry parsing · db28c8d7
  Rosendo Valero Montero authored 9 years ago
  
  View commits for tag 1.0.0 1.0.0
  
  db28c8d7
Jan 29, 2016
- First version of Gaussian parser including geometry · 827f7b22
  Rosendo Valero Montero authored 9 years ago
  
  827f7b22
Dec 18, 2015
- section_single_point_evaluation -> section_single_configuration_calculation · f3b01882
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  f3b01882
- cleanup · a6304358
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  a6304358
- adding context, using SM for simple matcher · d483892a
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  d483892a
Dec 16, 2015
- initial commit: skeleton based on the simple parser infrastructure · 92dcde8e
  Mohamed, Fawzi Roberto (fawzi) authored 9 years ago
  
  View commits for tag 0.0.0 0.0.0
  
  92dcde8e