8 Pull requests merged by 4 people

• Add support for variable position/velocity trajectory writing

  #1083 merged Feb 4, 2025

• Fixes multistate structural analysis time storing & reading

  #1114 merged Feb 3, 2025

• Add lomap network generator

  #1082 merged Jan 31, 2025

• Add perses back in for testing, pin gufe, and fix bootstrap tests

  #1108 merged Jan 31, 2025

• Testing out what partial charges could look over the CLI

  #1068 merged Jan 30, 2025

• gather - show all failed edges in error message

  #1095 merged Jan 30, 2025

• Use MBAR bootstrap error

  #1077 merged Jan 30, 2025

• add support for one repeat per json

  #1076 merged Jan 29, 2025

4 Pull requests opened by 3 people

• Utility function changes for protein mutations

  #1106 opened Jan 30, 2025

• Fix breaking tests from gufe updates

  #1107 opened Jan 30, 2025

• 1104 gather check json files

  #1112 opened Jan 31, 2025

• [DNM] Test a self self transformation with different charges

  #1116 opened Feb 5, 2025

6 Issues closed by 2 people

• add support for Lomap network generation

  #1070 closed Jan 31, 2025

• Add partial charge generation to the CLI setup.

  #1067 closed Jan 30, 2025

• Partial charge generation outside the protocol (user charges)

  #969 closed Jan 30, 2025

• gather - show all failed edges in error message #1095

  #1101 closed Jan 30, 2025

• Switch to bootstrapping for MBAR errors.

  #1012 closed Jan 30, 2025

• add support for one repeat per json

  #1071 closed Jan 29, 2025

6 Issues opened by 1 person

• CI test against gufe main *and* latest

  #1113 opened Jan 31, 2025

• improve gather -raw failed edges handling

  #1111 opened Jan 30, 2025

• improve gather's ddg output handling

  #1110 opened Jan 30, 2025

• improve gather's dg error handling

  #1109 opened Jan 30, 2025

• fix docker build CI runner

  #1105 opened Jan 30, 2025

• gather - check json files

  #1104 opened Jan 30, 2025

5 Unresolved conversations

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• Using SAMS fails on analysis step get_forward_and_reverse_analysis due to unequal sample counts

  #1102 commented on Jan 29, 2025 • 0 new comments

• improve cli gather's handling of failed edges

  #997 commented on Jan 30, 2025 • 0 new comments

• Using OPC water models for RBFE calculations

  #869 commented on Jan 31, 2025 • 0 new comments

• openmm in container openfe does not work with gpus

  #1091 commented on Feb 3, 2025 • 0 new comments

• [WIP] SepTop Protocol

  #1057 commented on Feb 4, 2025 • 0 new comments