Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Jun 18, 2021

• Merge pull request #19 from eljost/pdfix

  Show description for 3105cd3
  jaimergp

  authored
  3105cd3

  Copy full SHA for 3105cd3

• replace deprecated call to DataFrame.ix with DataFrame.iloc

  eljost

  committed
  8e23cfb

  Copy full SHA for 8e23cfb

Commits on Oct 20, 2020

• Merge pull request #17 from aizvorski/master

  Show description for 377f493
  jaimergp

  authored
  377f493

  Copy full SHA for 377f493

• nanometers -> u.nanometers

  jaimergp

  authored
  92480ce

  Copy full SHA for 92480ce

Commits on Sep 8, 2020

• Fix: particle indexes passed to addParticle

  aizvorski

  authored
  cdad891

  Copy full SHA for cdad891

• Update conda recipe

  jaimergp

  committed
  8a5e9e4

  Copy full SHA for 8a5e9e4

• Fix box vectors configuration in CHARMM inputs

  jaimergp

  committed
  4979755

  Copy full SHA for 4979755

Commits on May 27, 2019

• Merge pull request #14 from insilichem/update-conda-travis

  Show description for efdcb2f
  jaimergp

  authored
  efdcb2f

  Copy full SHA for efdcb2f

• conda-recipe: point to relative path

  jaimergp

  committed
  8bf87d1

  Copy full SHA for 8bf87d1

• ci: try to fix unicode errors in windows

  jaimergp

  committed
  d7e1822

  Copy full SHA for d7e1822

Commits on May 25, 2019

• ci: remove python 3.7 building for now

  jaimergp

  committed
  1baa823

  Copy full SHA for 1baa823

• ci: improve caching strategies

  jaimergp

  committed
  68b180f

  Copy full SHA for 68b180f

Commits on May 24, 2019

• ci: workaround appveyor decoding errors

  jaimergp

  committed
  898230a

  Copy full SHA for 898230a

• ci: use new conda activation procedure

  jaimergp

  committed
  d0afcee

  Copy full SHA for d0afcee

• fix: velocities can be set to None to force randomization when checkpoint is present

  jaimergp

  committed
  82fd1c9

  Copy full SHA for 82fd1c9

Commits on Oct 1, 2018

• Update citation info [ci skip]

  jaimergp

  committed
  7283fdd

  Copy full SHA for 7283fdd

Commits on Sep 7, 2018

• fix: ommanalyze top must not use strict mode

  jaimergp

  committed
  61aa494

  Copy full SHA for 61aa494

• add: strict flag to prevent errors in Python API if only the topology is wanted

  jaimergp

  committed
  e64caae

  Copy full SHA for e64caae

• docs: distance restrained atoms

  jaimergp

  committed
  1eccb15

  Copy full SHA for 1eccb15

Commits on Sep 4, 2018

• fix(md): avoid double checks in restraints/constraints code

  jaimergp

  committed
  e94a668

  Copy full SHA for e94a668

Commits on Sep 2, 2018

• fix(md): status message building for restraints

  jaimergp

  committed
  b0c6de9

  Copy full SHA for b0c6de9

• add(md): new distance restraints

  jaimergp

  committed
  bd914ee

  Copy full SHA for bd914ee

Commits on Jun 19, 2018

• Add: DisablePmeStream is true by default if CUDA is selected and OpenMM version < 7.2.3

  jaimergp

  committed
  9523bf9

  Copy full SHA for 9523bf9

Commits on Jun 12, 2018

• Fix: sanitize_path_for_file is still needed by output logic

  jaimergp

  committed
  47f0335

  Copy full SHA for 47f0335

• Add initial support for loading trajectories as coordinates & box vectors providers

  jaimergp

  committed
  38e95e1

  Copy full SHA for 38e95e1

Commits on Apr 10, 2018

• add(ommanalyze rmsd): reimage flag to wrap molecules in central PBC image (SLOW!)

  jaimergp

  committed
  82a9e08

  Copy full SHA for 82a9e08

Commits on Apr 5, 2018

• docs: add ommanalyze examples

  jaimergp

  committed
  ec59f31

  Copy full SHA for ec59f31

• fix: pop 'checkpoint' from cfg so no warning is thrown in Stage

  jaimergp

  committed
  e05dc8e

  Copy full SHA for e05dc8e

• fix: DCD output failed if no trajectory_atom_subset was provided

  jaimergp

  committed
  0b96b2f

  Copy full SHA for 0b96b2f

• add: new subcommand for topology inspection: ommanalyze top

  jaimergp

  committed
  d92c8df

  Copy full SHA for d92c8df

Commits on Apr 4, 2018

• add: ommanalyze rmsd will now lazy load the trajectories (low RAM usage)

  jaimergp

  committed
  cc17cc5

  Copy full SHA for cc17cc5

Commits on Apr 3, 2018

• add: use stage number in output files automatically

  jaimergp

  committed
  298197e

  Copy full SHA for 298197e

Commits on Mar 19, 2018

• Typo in docs [ci skip]

  jaimergp

  committed
  1e453d5

  Copy full SHA for 1e453d5

Commits on Mar 1, 2018

• Update docs [ci skip]

  jaimergp

  committed
  726db86

  Copy full SHA for 726db86

Commits on Feb 22, 2018

• CI: Multiple releases at the same time

  jaimergp

  committed
  5ad7d0a

  Copy full SHA for 5ad7d0a

Pagination

Previous

Next