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Commits on Jun 14, 2023

• Merge pull request #307 from fwaibl/main

  Show description for 306b5c6
  MTLehner

  authored
  306b5c6

Commits on Mar 21, 2023

• Make formatting flake8-compatible

  

  Franz Waibl

  committed
  fe62d2c

• Make the formatting black-compatible

  

  Franz Waibl

  committed
  ad43195

• Remove an unused import

  

  Franz Waibl

  committed
  f0f8c14

Commits on Mar 14, 2023

• Add new pure-python TrcWriter class

  

  Franz Waibl

  committed
  cbc1c28

Commits on Mar 3, 2023

• Simplify Cnf.get_mdtraj

  Show description for 90bce1a
  

  Franz Waibl

  committed
  90bce1a

• Add a test input file that was forgotten in the previous commit

  

  Franz Waibl

  committed
  bca7cd1

• Update trc parsing

  Show description for 33cb459
  

  Franz Waibl

  committed
  33cb459

Commits on Mar 2, 2023

• Update PDB writing

  Show description for e06bf91
  

  Franz Waibl

  committed
  e06bf91

Commits on Feb 27, 2023

• Make the formatting black-compatible

  

  Franz Waibl

  committed
  e9c732f

• Add an unused import

  

  Franz Waibl

  committed
  f30d5dc

• Fix loading trc.gz files, and writing trc without box info

  Show description for 482bb5f
  

  Franz Waibl

  committed
  482bb5f

Commits on Feb 4, 2023

• Update README.md (#306)

  RiesBen

  authored
  f5e59f9

• Merge pull request #300 from rinikerlab/adding_rep

  Show description for a9e34af
  MTLehner

  authored
  a9e34af

• pre-commit changes

  MTLehner

  committed
  6fac5b4

• Merge branch 'main' into adding_rep

  MTLehner

  committed
  fb530ce

• Merge pull request #302 from lgtm-migrator/codeql

  Show description for 573c4b6
  MTLehner

  authored
  573c4b6

• Merge pull request #305 from rinikerlab/gromosPP-fix

  Show description for 62fa69b
  MTLehner

  authored
  62fa69b

• Merge branch 'main' into gromosPP-fix

  MTLehner

  committed
  e58d3b6

• Update free_energy_calculation.py (#304)

  Show description for ff223be
  RiesBen

  authored
  ff223be

Commits on Jan 4, 2023

• @rotate is bool and not str

  Show description for d3ada4a
  pultar

  committed
  d3ada4a

Commits on Nov 9, 2022

• Add CodeQL workflow for GitHub code scanning

  lgtm-migrator

  committed
  33ec77c

Commits on Aug 8, 2022

• Update _submission_system.py

  Show description for a01e07d
  RiesBen

  authored
  a01e07d

• Update submission_job.py

  Show description for 61ca1eb
  RiesBen

  authored
  61ca1eb

• Update submission_job.py

  Show description for 8af7d60
  RiesBen

  authored
  8af7d60

• adding representation

  Show description for 7432811
  RiesBen

  authored
  7432811

Commits on Aug 5, 2022

• Merge pull request #296 from rinikerlab/mdtraj-utilities

  Show description for 22d7f31
  pultar

  authored
  22d7f31

• If more than one angle or dihedral is calculated with mdtraj, radians were not converted to degrees, this is fixed now

  Show description for b011669
  pultar

  committed
  b011669

• Deleted scrap script

  Show description for cef4ead
  pultar

  committed
  cef4ead

• Merge branch 'main' into mdtraj-utilities

  pultar

  committed
  0133b05

• Added more tests for dihedrals with menthol

  Show description for 08eb157
  pultar

  committed
  08eb157

• Merge pull request #298 from LaurianeJD/lajacot-totqm-new

  Show description for 7b717d5
  pultar

  authored
  7b717d5

• Merge branch 'main' into lajacot-totqm-new

  pultar

  committed
  60c87ac

• Added tests to make sure tre class reads in .tre files correctly

  Show description for c9cdd71
  pultar

  committed
  c9cdd71

• Added a test file to tre

  Show description for ddb827f
  pultar

  committed
  ddb827f

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