Skip to content

Latest commit

 

History

History
91 lines (56 loc) · 6.25 KB

CHANGELOG.md

File metadata and controls

91 lines (56 loc) · 6.25 KB
Raw

Changelog

All notable changes to this project will be documented in this file. See standard-version for commit guidelines.

2.0.0 (2022-03-16)

2.0.0-beta.5 (2021-11-14)

Features

  • add flag to get version number (f3660f7)

Bug Fixes

  • catch updated exception from MDTraj 1.9.7 (b1d1e6d)
  • skip NaNs in bond sample output (ef5a977)

2.0.0-beta.4 (2021-10-09)

Bug Fixes

  • add data files to installable package (a9fdae8)
  • backup forcefield directories instead of overwrite (19b4054)
  • backup frame and forcefield output files (626cc3a)
  • create output directory if it doesn't exist (c4694e8)
  • tests: add missing mapping test file (db0be76)
  • use correct reference coordinate for virtual bead calc (a0a61f2)

2.0.0-beta.3 (2021-08-14)

Bug Fixes

  • avoid bond calc and traj output when no atoms (ba0e5ab), closes #51
  • catch zero volume PDB box and warn (61a5b80)
  • handle empty output frames correctly (3d4b9ad), closes #51

2.0.0-beta.2 (2021-05-28)

Bug Fixes

  • use absolute imports in entrypoint script (1509247)

2.0.0-beta.1 (2021-05-10)

Features

  • add initial trial for backmapping (ab97010)

Bug Fixes

  • add missing changes to poetry lockfile (3edf562)
  • attempt fix to ci config (4551eb5)
  • avoid warnings with unnecessary topology file (717c227)
  • cast unitcell to float32 to avoid numpy warn (a89d2ce)
  • ci: remove unused numpy import (bb27619)
  • fix count of frames in trajectory (d02cd34)
  • Move bond dump files to output directory (1439235)
  • python 3.10 this time - not 3.1 (5143191)
  • remove 3.10 - it's not in the cache yet (80a90e1)
  • replace reference to requirements.txt in CI (3d1bd7f)
  • update tests to match refactoring in main (0dbce7d)

2.0.0-alpha.5 (2020-09-23)

Features

  • Add option for performance profiling (cbd56ed)

Bug Fixes

  • Account for MDTraj renaming in mol mappings (6c7c07f)
  • Call CI tools from inside Poetry env (60e3e9d)
  • Distinguish between failure cases in traj cmp (0ede47c)
  • Drop support for Python 3.5 (d50adb2)
  • Fix CI failing to find Flake8 (4b8e375)
  • Fix err in file comparison when diff lengths (6994993)
  • Fix error when reading zero size box (c44f621)
  • Fix failing bond dump test (8d7d06f)
  • Fix linting errors raised by pyflakes (d275329)
  • Fix remaining test failures (50ec715)
  • Replace time.clock with time.process_time (d1f6981)
  • Update Poetry lock file (f08dd83)