Commits

Branch selector

 master

User selector

All users

All time

Commit History

Commits on Jun 15, 2020

• Update README.md

  KGB33

  authored
  79f0a58

  Copy full SHA for 79f0a58

• Update README.md

  KGB33

  authored
  2cbb356

  Copy full SHA for 2cbb356

Commits on May 9, 2020

• Merge pull request #7 from KGB33/add-raCAS-presentation

  Show description for 1861ded
  KGB33

  authored
  1861ded

  Copy full SHA for 1861ded

• Update README.md

  KGB33

  authored
  63f43a2

  Copy full SHA for 63f43a2

Commits on Sep 9, 2019

• moved xyz readers to separate file

  KGB33

  committed
  3492836

  Copy full SHA for 3492836

• removed poor documentation

  KGB33

  committed
  ca1a015

  Copy full SHA for ca1a015

• initial commit

  KGB33

  committed
  c0e02b6

  Copy full SHA for c0e02b6

• switched to pipfile

  KGB33

  committed
  1a3cd07

  Copy full SHA for 1a3cd07

• reformatted with black

  KGB33

  committed
  bbc330f

  Copy full SHA for bbc330f

Commits on Apr 11, 2019

• Update README.md

  KGB33

  authored
  ac2db57

  Copy full SHA for ac2db57

Commits on Mar 25, 2019

• added requirements.txt

  KGB33

  committed
  0668715

  Copy full SHA for 0668715

• removed unused import

  KGB33

  committed
  94dd94a

  Copy full SHA for 94dd94a

Commits on Mar 18, 2019

• Update README.md

  KGB33

  authored
  e2a4734

  Copy full SHA for e2a4734

• Update README.md

  KGB33

  authored
  c83a523

  Copy full SHA for c83a523

Commits on Jan 18, 2019

• Moved xyz.py into ProtonTransfer.py to remove import overhead

  KGB33

  committed
  5e40294

  Copy full SHA for 5e40294

Commits on Jan 17, 2019

• Add Author

  KGB33

  authored
  3995e91

  Copy full SHA for 3995e91

• Merge pull request #5 from KGB33/add-formal-documention

  Show description for 557c368
  KGB33

  authored
  557c368

  Copy full SHA for 557c368

• added formal documentation using pydoc

  KGB33

  committed
  9a2ba9f

  Copy full SHA for 9a2ba9f

Commits on Jan 14, 2019

• added docstrings, fixed projected_donor_acceptor_ratio

  KGB33

  committed
  20222a4

  Copy full SHA for 20222a4

• removed distance tests

  KGB33

  committed
  8746207

  Copy full SHA for 8746207

Commits on Jan 13, 2019

• fixed typos

  KGB33

  authored
  e0f4dab

  Copy full SHA for e0f4dab

Commits on Jan 10, 2019

• Update README.md

  KGB33

  authored
  3030282

  Copy full SHA for 3030282

• Merge pull request #4 from KGB33/add-ProtonIndicator-formula

  Show description for ae9ed28
  KGB33

  authored
  ae9ed28

  Copy full SHA for ae9ed28

• fixed misc formatting issues

  KGB33

  committed
  dfbed44

  Copy full SHA for dfbed44

• removed unused file

  KGB33

  committed
  754fe6e

  Copy full SHA for 754fe6e

• Update README.md

  KGB33

  authored
  7ae61f5

  Copy full SHA for 7ae61f5

• Update README.md

  KGB33

  authored
  9a185d1

  Copy full SHA for 9a185d1

• change distance(a, b) to np.dot(a, b)

  KGB33

  committed
  d7853f5

  Copy full SHA for d7853f5

Commits on Jan 8, 2019

• Uses special proton indicator formula

  KGB33

  committed
  272bdc1

  Copy full SHA for 272bdc1

Commits on Jan 6, 2019

• added command line arguments

  KGB33

  committed
  a02abab

  Copy full SHA for a02abab

• Removed unneeded distance formula code

  KGB33

  committed
  3de8c5c

  Copy full SHA for 3de8c5c

Commits on Jan 1, 2019

• Changed formatting to allow for 3 letter atom names

  KGB33

  committed
  51dc84a

  Copy full SHA for 51dc84a

Commits on Dec 31, 2018

• Changed formatting to allow for 3 letter atom names

  KGB33

  committed
  1d347d7

  Copy full SHA for 1d347d7

• Changed proton indicator to DUM (from p+)

  KGB33

  committed
  6c64f1f

  Copy full SHA for 6c64f1f

Commits on Dec 28, 2018

• Added Nitrogen Class, should now work with reactions involving NH3 and NH4+

  KGB33

  committed
  28335c4

  Copy full SHA for 28335c4