Commits · master · Giridhar Nandipati / KSOME

01 Jul, 2021 12 commits
- Added text regarding post-processing codes added to the repo · efadee93
  Giridhar Nandipati authored Jul 01, 2021
  
  efadee93
- To print text in color in a terminal window · c8951994
  Giridhar Nandipati authored Jul 01, 2021
  
  c8951994
- Writes eXYZ file · c1047138
  Giridhar Nandipati authored Jul 01, 2021
  
  c1047138
- Reads the input file which is the KSOME format · d95901f6
  Giridhar Nandipati authored Jul 01, 2021
  
  d95901f6
- To collect defect size distribution · ebffcd37
  Giridhar Nandipati authored Jul 01, 2021
  
  ebffcd37
- To collect defect densities · 5661cb52
  Giridhar Nandipati authored Jul 01, 2021
  
  5661cb52
- Customize · 5ed930e1
  Giridhar Nandipati authored Jul 01, 2021
  
  5ed930e1
- Contains class definition for atoms/defects · 2506b2bf
  Giridhar Nandipati authored Jul 01, 2021
  
  2506b2bf
- Inital commit of __init__.py · 37fa861a
  Giridhar Nandipati authored Jul 01, 2021
  
  37fa861a
- Contains codes for KSOME-PP Library · c6c1eddb
  Giridhar Nandipati authored Jul 01, 2021
  
  c6c1eddb
- Script to convert input/output simulation cell the KSOME format to extendedXYZ format · 2d8055b5
  Giridhar Nandipati authored Jul 01, 2021
  
  2d8055b5
- Adding a new directory for python post-processing codes. · 8d30173c
  Giridhar Nandipati authored Jul 01, 2021
  
  8d30173c
24 Sep, 2020 1 commit
- memory.h is a necessary file on Linux OS to collect information on KSOME's memory usage · aa275451
  Giridhar Nandipati authored Sep 24, 2020
  
  aa275451
14 Sep, 2020 1 commit
- deleted fpoptimizer.cc to avoid confusion · c440da18
  Giridhar Nandipati authored Sep 14, 2020
  
  c440da18
11 Sep, 2020 6 commits
- adding print_function.h header file · 5cf7e7c9
  Giridhar Nandipati authored Sep 11, 2020
  
  5cf7e7c9
- Update README.md · 289af0bb
  Giridhar Nandipati authored Sep 11, 2020
  
  289af0bb
- Update README.md · 40cc9b15
  Giridhar Nandipati authored Sep 11, 2020
  
  40cc9b15
- Update README.md · 62f1a9a3
  Giridhar Nandipati authored Sep 11, 2020
  
  62f1a9a3
- Update README.md · 17f10289
  Giridhar Nandipati authored Sep 11, 2020
  
  17f10289
- Add LICENSE · 5ec0c37b
  Giridhar Nandipati authored Sep 11, 2020
  
  5ec0c37b
12 Jul, 2020 20 commits
- fparser · 0fd75318
  Giridhar Nandipati authored Jul 12, 2020
  
  0fd75318
- fparser · 1cc35ab0
  Giridhar Nandipati authored Jul 12, 2020
  
  1cc35ab0
- fparser · 27ee481c
  Giridhar Nandipati authored Jul 12, 2020
  
  27ee481c
- fparser · bb3c2894
  Giridhar Nandipati authored Jul 12, 2020
  
  bb3c2894
- sub-directory within fparser · 08fa9bf0
  Giridhar Nandipati authored Jul 12, 2020
  
  08fa9bf0
- fparser · 80b70508
  Giridhar Nandipati authored Jul 12, 2020
  
  80b70508
- fparser · 6d1d5d74
  Giridhar Nandipati authored Jul 12, 2020
  
  6d1d5d74
- fparser · ca9af192
  Giridhar Nandipati authored Jul 12, 2020
  
  ca9af192
- fparser · 85663425
  Giridhar Nandipati authored Jul 12, 2020
  
  85663425
- fparser · eddb634c
  Giridhar Nandipati authored Jul 12, 2020
  
  eddb634c
- Contains headerfiles of "fparser" · 66dca888
  Giridhar Nandipati authored Jul 12, 2020
  
  66dca888
- version.h --> Contains version of the code · 3ae4616e
  Giridhar Nandipati authored Jul 12, 2020
  
  3ae4616e
- colors.h --> routine to print in color, not used in the present code · bfb69bbc
  Giridhar Nandipati authored Jul 12, 2020
  
  bfb69bbc
- diffuse.h --> routines to execute diffusion, emission and creation of defects · ecff23bf
  Giridhar Nandipati authored Jul 12, 2020
  
  ecff23bf
- defect_class.h --> contains class that defines a defect · 7012efec
  Giridhar Nandipati authored Jul 12, 2020
  
  7012efec
- update.h --> contains routines to update rate tables · ec509d75
  Giridhar Nandipati authored Jul 12, 2020
  
  ec509d75
- react.h --> routines to execute reactions events · 7741074b
  Giridhar Nandipati authored Jul 12, 2020
  
  7741074b
- parse_cmd.h --> contains routines to read in option via comandline. This is an... · f67dc2f1
  Giridhar Nandipati authored Jul 12, 2020
```
parse_cmd.h --> contains routines to read in option via comandline. This is an incomplete headerfile.
```
  f67dc2f1
- fpoptimizer.cc --> optimizes "fparser" · e32d6324
  Giridhar Nandipati authored Jul 12, 2020
  
  e32d6324
- boxes.h --> defines how the simulation cell is divided into smaller boxes to... · 84b00e99
  Giridhar Nandipati authored Jul 12, 2020
```
boxes.h --> defines how the simulation cell is divided into smaller boxes to limit the reaction event search radius
```
  84b00e99