Commits · master · Stelios Karozis / TooBBA

04 Jun, 2021 2 commits
- README update · 59f2c0b4
  Stelios Karozis authored Jun 04, 2021
  
  59f2c0b4
- Debugging - Real case use · 37c53192
  Stelios Karozis authored Jun 04, 2021
  
  37c53192
04 Nov, 2020 1 commit
- add to order and rdf function · 87b2b8d9
  Stelios Karozis authored Nov 04, 2020
```
to replace none with 0 value
```
  87b2b8d9
29 Oct, 2020 2 commits
- Changelog update · 963b1440
  Stelios Karozis authored Oct 29, 2020
  
  963b1440
- Use OrderedDict() when creating input · 6c393870
  Stelios Karozis authored Oct 29, 2020
```
to keep order of input independent of the Python version
```
  6c393870
14 Sep, 2020 1 commit
- Patch to keep track of molecule group · f6edc38e
  Stelios Karozis authored Sep 14, 2020
  
  f6edc38e
31 Jul, 2020 2 commits
- Corrections · ccb1ccb1
  Stelios Karozis authored Jul 31, 2020
  
  ccb1ccb1
- Debug atomid_data function · 9ece9069
  Stelios Karozis authored Jul 31, 2020
  
  9ece9069
30 Jul, 2020 1 commit
- Add order parameter calculation, correction in whole workflow etc · 94aa95b9
  Stelios Karozis authored Jul 30, 2020
  
  94aa95b9
17 Jul, 2020 1 commit
- Add merging data · c7dd96af
  Stelios Karozis authored Jul 17, 2020
  
  c7dd96af
16 Jul, 2020 1 commit
- memory opt + debugging · 2fef443c
  Stelios Karozis authored Jul 16, 2020
  
  2fef443c
03 Jul, 2020 1 commit
- Unified I/O + checking if save exists · 1d83dc7f
  Stelios Karozis authored Jul 03, 2020
  
  1d83dc7f
02 Jul, 2020 1 commit
- Initial support for gmx commands · f8332608
  Stelios Karozis authored Jul 02, 2020
  
  f8332608
11 Jun, 2020 1 commit
- Corrections to printing function · ab32f8b9
  Stelios Karozis authored Jun 11, 2020
  
  ab32f8b9
21 May, 2020 5 commits
- Update .gitignore · ae9d9fb9
  Stelios Karozis authored May 21, 2020
  
  ae9d9fb9
- Delete toobba.code-workspace · 6dc0fe27
  Stelios Karozis authored May 21, 2020
  
  6dc0fe27
- Delete traj.trr · 3be3cc8f
  Stelios Karozis authored May 21, 2020
  
  3be3cc8f
- Delete initial.gro · a521d434
  Stelios Karozis authored May 21, 2020
  
  a521d434
- Dynamic I/O, ndx print for gmx · 332978a9
  Stelios Karozis authored May 21, 2020
  
  332978a9
20 May, 2020 1 commit
- New functions+debuging · 1272fa88
  Stelios Karozis authored May 20, 2020
  
  1272fa88
19 May, 2020 1 commit
- Print data function · 4d277115
  Stelios Karozis authored May 19, 2020
  
  4d277115
14 May, 2020 2 commits
- Corrections · cec97309
  Stelios Karozis authored May 14, 2020
  
  cec97309
- Calculate Surface of HEADS & vector of each TAIL for every subdomain · 592ec4e6
  Stelios Karozis authored May 14, 2020
  
  592ec4e6
11 May, 2020 1 commit
- Change output of res2grid function · 9b57904e
  Stelios Karozis authored May 11, 2020
  
  9b57904e
05 May, 2020 1 commit
- Decomposition+Assign atoms to subdomains · 236a9cf9
  Stelios Karozis authored May 05, 2020
  
  236a9cf9
04 May, 2020 1 commit
- Begin domain decomposition function · c700a0a7
  Stelios Karozis authored May 04, 2020
  
  c700a0a7
27 Apr, 2020 6 commits
- Debugging read_gro · 5bdfa21b
  Stelios Karozis authored Apr 27, 2020
  
  5bdfa21b
- Read gro file · 377a23f2
  Stelios Karozis authored Apr 27, 2020
  
  377a23f2
- Add CHANGELOG · 44162284
  Stelios Karozis authored Apr 27, 2020
  
  44162284
- Test vscode commit · 298ea31a
  Stelios Karozis authored Apr 27, 2020
  
  298ea31a
- Initial commit corrections · 9a29a0a0
  Stelios Karozis authored Apr 27, 2020
  
  9a29a0a0
- Initial commit corrections · 7ce50e86
  Stelios Karozis authored Apr 27, 2020
  
  7ce50e86
25 Apr, 2020 1 commit
- Initial commit · 21cb7484
  Stelios Karozis authored Apr 25, 2020
  
  21cb7484
23 Apr, 2020 1 commit
- Initial commit · fbacbc2a
  Stelios Karozis authored Apr 23, 2020
  
  fbacbc2a