Commits · master · MCCG / ppqc

05 Oct, 2016 2 commits
- improved CP files and fragment file writing in mp2Psi4() for Zoe · cc3b64b0
  Samuel Tan authored Oct 05, 2016
  
  cc3b64b0
- update: recently no pushing, couple of changes can't quite remember, psi4mp2 and stuff · b5fa524f
  Samuel Tan authored Oct 05, 2016
  
  b5fa524f
13 Jul, 2016 1 commit
- template file error psi4mp2 · 5c92ed94
  Samuel Tan authored Jul 13, 2016
  
  5c92ed94
14 Apr, 2016 1 commit
- fixed genPsi4 template file · 1e1baf99
  Samuel Tan authored Apr 14, 2016
  
  1e1baf99
05 Apr, 2016 1 commit
- dealt with halide ghost atoms for generating interactEFP · 5d766fbd
  Samuel Tan authored Apr 05, 2016
  
  5d766fbd
25 Mar, 2016 2 commits
- added better indentation block to psi4sapt inp_formats.py · c9468b19
  Samuel Tan authored Mar 25, 2016
  
  c9468b19
- added check for xyz file 1st line in System class, and EFP frag printing to .inp in ppqc · 0193b5a4
  Samuel Tan authored Mar 25, 2016
  
  0193b5a4
11 Mar, 2016 1 commit
- added # to comment title genPsi4SAPT and psi4mp2 · 1e148518
  Samuel Tan authored Mar 11, 2016
  
  1e148518
10 Mar, 2016 2 commits
- psi4mp2 now writes to .inp · 4d6f1a65
  Samuel Tan authored Mar 10, 2016
  
  4d6f1a65
- added psi4mp2 · 24a29b16
  Samuel Tan authored Mar 10, 2016
  
  24a29b16
18 Feb, 2016 2 commits
- finished off efpIntGamess() · cbc9190e
  Samuel Tan authored Feb 18, 2016
  
  cbc9190e
- finished up FMO cluster INDAT and ICHARG · e7deacf4
  Samuel Tan authored Feb 18, 2016
  
  e7deacf4
17 Feb, 2016 2 commits
- something changed? · 0732a039
  Samuel Tan authored Feb 17, 2016
  
  0732a039
- replaced getopt with argparse · cb6a95b7
  Samuel Tan authored Feb 17, 2016
  
  cb6a95b7
16 Feb, 2016 6 commits
- todo: remove -s template and change -t from taskfile to template · d5eb5240
  Samuel Tan authored Feb 16, 2016
  
  d5eb5240
- changed -i to -x for xyz_file command line option · e3e0e4ba
  Samuel Tan authored Feb 16, 2016
  
  e3e0e4ba
- moved *.gen to taskfiles, changed default xyz paths in *.gen · 317045a1
  Samuel Tan authored Feb 16, 2016
  
  317045a1
- removed extraneous printing · 04686c5e
  Samuel Tan authored Feb 16, 2016
  
  04686c5e
- fixed file paths (at least for default files) · 8c14fb57
  Samuel Tan authored Feb 16, 2016
  
  8c14fb57
- major changes; FMO cluster almost done · 323b7402
  Samuel Tan authored Feb 16, 2016
  
  323b7402
09 Feb, 2016 3 commits
- added README, removed dependency on periodictable (2) · 3834a1a0
  Samuel Tan authored Feb 09, 2016
  
  3834a1a0
- added README, removed dependency on periodictable · c41e9f92
  Samuel Tan authored Feb 09, 2016
  
  c41e9f92
- deleted int_e_gamess.gen · d731ad0e
  Samuel Tan authored Feb 09, 2016
  
  d731ad0e
17 Nov, 2015 1 commit
- changed int_e_gamess.gen to intEgamess.gen · 8e3e06de
  Samuel Tan authored Nov 17, 2015
  
  8e3e06de
02 Sep, 2015 2 commits
- changed to ie_Gamess(), almost finished cluster printing · 6bf171c5
  Samuel Tan authored Sep 02, 2015
  
  6bf171c5
- mv fmo.gen int_e_gamess.gen · 19fd01f0
  Samuel Tan authored Sep 02, 2015
  
  19fd01f0
01 Sep, 2015 4 commits
- changed to genGamessIE(), now prints frags correctly · 5023e76d
  Samuel Tan authored Sep 01, 2015
  
  5023e76d
- def genFMO · b6278c77
  Samuel Tan authored Sep 01, 2015
  
  b6278c77
- added 2ip xyz from Zoe · 1fd9043a
  Samuel Tan authored Sep 01, 2015
  
  1fd9043a
- added optGamess and cleaned other functions too · b768920c
  Samuel Tan authored Sep 01, 2015
  
  b768920c
31 Aug, 2015 5 commits
- changed template arg · 9278856c
  Samuel Tan authored Aug 31, 2015
  
  9278856c
- .gitignore hidden files, except .gitigonre · 68e166a3
  Samuel Tan authored Aug 31, 2015
  
  68e166a3
- added *.ipynb to .gitignore · 99b0acdd
  Samuel Tan authored Aug 31, 2015
  
  99b0acdd
- initial commit · eb7ae882
  Samuel Tan authored Aug 31, 2015
  
  eb7ae882
- added .gitignore with *.inp and *.out · 6c75e99c
  Samuel Tan authored Aug 31, 2015
  
  6c75e99c