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3.1.0 (2020-12-22)
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@sobolevnrm sobolevnrm released this 22 Dec 14:26
· 284 commits to master since this release
v3.1.0
e5153bd
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Learn about vigilant mode.

Additions

  • Created Sphinx documentation of usage and API at http://pdb2pqr.readthedocs.io (#88).
  • New command line tools added with documentation (#163).
  • Added support for reading QCD-format structure files (#137).
  • Added versioneer support for versioning (#104).
  • Made several APBS tools available as PDB2PQR scripts: dx2cube (#98), inputgen (#105), psize (#106).
  • Added code of conduct document (#62).

Fixes

  • Fixed faulty no-op logic in debumping routines (#162).
  • Fixed problem with element type in PDB output (#159).
  • Updated very out-of-date change log (#153).
  • Fixed atom-ordering problem in PDB output (#134).
  • Fixed REDVAT PDB record parsing (#119).
  • Fixed broken --apbs-input option (#94).
  • Fixed OS-specific file handing (#78).

Changes

  • PDB2PKA is still removed from the code base while refactoring for a code base that is more friendly to multiple platforms.
  • Added Python 3.9 to testing (#161).
  • Enabled additional PROPKA output (#143).
  • Moved mmCIF support to external module mmcif-pdbx (#135).
  • Added formal PQR parser (#97).
  • Made failure due to missing backbone atoms more graceful (#95).
  • Moved some logging output from stdout/stderr to files (#74).
  • Increased testing (#70, #73).
  • Continued de-linting and refactoring (#56, #122).
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