Commits · 7fd8220852ebf34337eb1fc3e9444cb51c2027e7 · nomad-lab / parser-orca · GitLab

02 Aug, 2017 1 commit
- fixed the counting of eigenvalues in case of unrestricted calcs · 7fd82208
  Simoes Brambila, Danilo (brambila) authored Aug 02, 2017
  
  7fd82208
22 Jun, 2017 1 commit
- Fixed the acquisition of CI/CCSD calculations · 9589bcb3
  Simoes Brambila, Danilo (brambila) authored Jun 22, 2017
  
  9589bcb3
25 Jan, 2017 2 commits
- correct opening of scf iteration section · 4260d9ec
  Mohamed, Fawzi Roberto (fawzi) authored Jan 25, 2017
  
  4260d9ec
- specify encoding for python2 · ba5b1777
  Mohamed, Fawzi Roberto (fawzi) authored Jan 25, 2017
  
  ba5b1777
19 Jan, 2017 4 commits
- Bug fix: too many single configuration calculation sections were opened and closed. · 5b601e3b
  Micael Oliveira authored Jan 19, 2017
  
  5b601e3b
- Implemented parsing of excited state data for TDDFT calculation. · 048a05e7
  Micael Oliveira authored Jan 19, 2017
  
  048a05e7
- Fixed output of eigenvalues and occupations. · 5fffe32b
  Micael Oliveira authored Jan 19, 2017
  
  5fffe32b
- Fixing regexp for orbital energies. · 1c7488e6
  Micael Oliveira authored Jan 19, 2017
  
  1c7488e6
29 Nov, 2016 1 commit
- Checking sections and variables for XC functionals · d2eecac6
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 29, 2016
  
  d2eecac6
28 Nov, 2016 1 commit
- Adding Dictionary for functionals · 21c06f8a
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 28, 2016
  
  21c06f8a
25 Nov, 2016 2 commits
- Check units of atomic positions · 0202f38d
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 25, 2016
  
  0202f38d
- Add XC_functional_name to the parser · 6566b4d2
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 25, 2016
  
  6566b4d2
15 Nov, 2016 1 commit
- Check sections and fix indentation errors · 7fda44f1
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 15, 2016
  
  7fda44f1
11 Nov, 2016 2 commits
- split single_conf_calculation by method, avoid repetitions · 51b8c4e2
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 11, 2016
  
  51b8c4e2
- Checking energy_total typo · 1b769cf9
  Alarcon Villaseca, Sebastian (sebas81) authored Nov 11, 2016
  
  1b769cf9
10 Nov, 2016 1 commit
- fixing typo in test runner · 231316fa
  Mohamed, Fawzi Roberto (fawzi) authored Nov 10, 2016
  
  231316fa
17 Oct, 2016 2 commits
- Add HF methods · 4e1d4947
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 17, 2016
  
  4e1d4947
- Checking energy_total · 23411d94
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 17, 2016
  
  23411d94
16 Oct, 2016 3 commits
- fixing scala wrapper · 885752c7
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 16, 2016
  
  885752c7
- use x_orca_basis_set_atom_labels for basis_set atom label · 0ecf79b3
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 16, 2016
  
  0ecf79b3
- fixing parsing, activating tests · a9ff16e1
  Alarcon Villaseca, Sebastian (sebas81) authored Oct 16, 2016
  
  a9ff16e1
07 Oct, 2016 1 commit
- correcting typos · 84bd4594
  Sebastian Alarcon Villaseca authored Oct 07, 2016
  
  84bd4594
30 Sep, 2016 1 commit
- add files and corrections to parser · ccef261b
  Sebastian Alarcon Villaseca authored Sep 30, 2016
  
  ccef261b
29 Sep, 2016 2 commits
- Typo corrections done · 321a8151
  Sebastian Alarcon Villaseca authored Sep 29, 2016
  
  321a8151
- Changes in matcher starts orca_x_ to x_orca_ · 6b8d303c
  Sebastian Alarcon Villaseca authored Sep 29, 2016
  
  6b8d303c
28 Sep, 2016 1 commit
- Checking brackets errors · 8a01b134
  Sebastian Alarcon Villaseca authored Sep 28, 2016
  
  8a01b134
26 Sep, 2016 1 commit
- Check little error (empty SM()) · 6094f1b0
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 26, 2016
  
  6094f1b0
22 Sep, 2016 2 commits
- Add more metadata for X, C, XC energies and final geometry optimization · d8fa247b
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 22, 2016
  
  d8fa247b
- Add single parser for geometry optimizations · 32b8280e
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 22, 2016
  
  32b8280e
20 Sep, 2016 1 commit
- Indentation error corrected · 81fe988b
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 20, 2016
  
  81fe988b
15 Sep, 2016 1 commit
- meta data added · b5e024fe
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 15, 2016
  
  b5e024fe
14 Sep, 2016 2 commits
- some example orca-output calculations · 41717558
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 14, 2016
  
  41717558
- add parser for mp2, ccsd, ccsd(t) methods · 289de8a5
  Alarcon Villaseca, Sebastian (sebas81) authored Sep 14, 2016
  
  289de8a5
08 Sep, 2016 1 commit
- fixing scala wrapper · ce24d224
  Mohamed, Fawzi Roberto (fawzi) authored Sep 08, 2016
  
  ce24d224
26 Aug, 2016 1 commit
- Add the basic version for the orca parser for single point calculations with DFT. · dbb35e9d
  Alarcon Villaseca, Sebastian (sebas81) authored Aug 26, 2016
  
  dbb35e9d
23 Jun, 2016 2 commits
- Change variable name from python2Exe to pythonExe · ea861b65
  ankit kariryaa authored Jun 23, 2016
  
  ea861b65
- Add test env for python2 (python3 is te default now) · 5fe73e70
  ankit kariryaa authored Jun 23, 2016
  
  5fe73e70
22 Jun, 2016 1 commit
- added python sample files · b641bf93
  Mohamed, Fawzi Roberto (fawzi) authored Jun 22, 2016
  
  b641bf93
23 May, 2016 1 commit
- change pattern to something that won't randomly match · 677a04df
  Mohamed, Fawzi Roberto (fawzi) authored May 23, 2016
```
pattern should still be fixed
```
  677a04df
02 May, 2016 1 commit
- Initialize Orca with scala class and scala tests · 803ebc00
  ankit kariryaa authored May 02, 2016
  
  803ebc00