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Recent Releases of PsiRESP

PsiRESP - Release 0.3.2

This is a re-release of 0.3.1, but with additional changes as requested in peer review: https://github.com/openjournals/joss-reviews/issues/4100

Changes include: - Updates to the paper - Additional progress bars in the code - Updates to the installation instructions - Additional tutorials

Full Changelog: https://github.com/lilyminium/psiresp/compare/v0.3.1...v0.3.2

Scientific Software - Peer-reviewed - Python
Published by lilyminium about 4 years ago

PsiRESP - Release 0.4.2

What's Changed

This is a minor release with elementary error parsing for reading Psi4 msgpack files.

Full Changelog: https://github.com/lilyminium/psiresp/compare/v0.4.1...v0.4.2

Scientific Software - Peer-reviewed - Python
Published by lilyminium about 4 years ago

PsiRESP - Release 0.4.1

This release adds new options to ChargeConstraintOptions that allow the user to twiddle with the settings further.

Scientific Software - Peer-reviewed - Python
Published by lilyminium about 4 years ago

PsiRESP - Release 0.4.0

This release contains some bug fixes, many improvements to documentation, and one new feature: automatic constraint generation for symmetric groups. This is turned off by default for backwards compatibility, but will be turned on by default in a future release.

What's Changed

  • Add notes about conda install by @lilyminium in https://github.com/lilyminium/psiresp/pull/61
  • Default to tests running without QCFractal by @lilyminium in https://github.com/lilyminium/psiresp/pull/62
  • Fix badges in README by @lilyminium in https://github.com/lilyminium/psiresp/pull/64
  • Change coverage settings by @lilyminium in https://github.com/lilyminium/psiresp/pull/66
  • Add explicit check for singular matrices by @lilyminium in https://github.com/lilyminium/psiresp/pull/65
  • Extend CI by @lilyminium in https://github.com/lilyminium/psiresp/pull/67
  • Update paper per review by @lilyminium in https://github.com/lilyminium/psiresp/pull/68
  • Fix docs version by @lilyminium in https://github.com/lilyminium/psiresp/pull/71
  • Add tutorial, update paper, link to examples by @lilyminium in https://github.com/lilyminium/psiresp/pull/70
  • Add minimal tutorial by @lilyminium in https://github.com/lilyminium/psiresp/pull/74
  • Add additional progress bars by @lilyminium in https://github.com/lilyminium/psiresp/pull/75
  • Update links to notebooks by @lilyminium in https://github.com/lilyminium/psiresp/pull/77
  • Add init signature to Model by @lilyminium in https://github.com/lilyminium/psiresp/pull/79
  • Add custom Psi4 keyword options to QM classes by @lilyminium in https://github.com/lilyminium/psiresp/pull/82
  • Add conformer minimization by @lilyminium in https://github.com/lilyminium/psiresp/pull/83
  • Add symmetrization by @lilyminium in https://github.com/lilyminium/psiresp/pull/84

Full Changelog: https://github.com/lilyminium/psiresp/compare/v0.3.1...v0.4.0

Scientific Software - Peer-reviewed - Python
Published by lilyminium about 4 years ago

PsiRESP - Release 0.3.1

Minor release to remove flit from pyproject.toml

Scientific Software - Peer-reviewed - Python
Published by lilyminium over 4 years ago

PsiRESP - PsiRESP 0.3.0

This release rearranges the code so several dependencies become optional, adds a couple convenience converters (Molecule.to_rdkit, Molecule.to_mdanalysis) and renames the following ambiguous variable or class names:

  • RespOptions.resp_a1 -> RespOptions.restraint_height_stage_1
  • RespOptions.resp_a2 -> RespOptions.restraint_height_stage_2
  • RespOptions.resp_b -> RespOptions.restraint_slope
  • ESPSurfaceConstraintMatrix.a -> ESPSurfaceConstraintMatrix.coefficient_matrix
  • ESPSurfaceConstraintMatrix.b -> ESPSurfaceConstraintMatrix.constant_vector
  • RespA1 -> TwoStageRESP
  • RespA2 -> OneStageRESP
  • EspA1 -> ESP
  • EspA2 -> WeinerESP
  • ATBResp -> ATBRESP
  • Resp2 -> RESP2

Scientific Software - Peer-reviewed - Python
Published by lilyminium over 4 years ago

PsiRESP - v0.2

What's Changed

  • Code refactored to use Pydantic structures and the MolSSI QC stack

Full Changelog: https://github.com/lilyminium/psiresp/compare/v0.0-alpha...v0.2

Scientific Software - Peer-reviewed - Python
Published by lilyminium over 4 years ago

PsiRESP - Initial release

  • initial RESP and MultiRESP code
  • tests that don't geometry optimisation or auto-orientation pass
  • tests that involve geometry optimisation have not been run in full
  • auto-orientation results in v. different results to manual orientation
  • Clear to use: Multi/RespA1, Multi/RespA2, Multi/EspA1, Resp2
  • Use with caution: Multi/EspA2, MultiResp2, Multi/ATBResp

Scientific Software - Peer-reviewed - Python
Published by lilyminium about 6 years ago