Biobb Chemistry changelog

What’s new in version 5.0.3?

Changes

  • FIX: Accept lists in different formats on input properties.

What’s new in version 5.0.2?

Changes

  • FEATURE: AcpypeConvertAMBERtoGMX module

What’s new in version 5.0.0?

Changes

  • FEATURE: Importing submodules when a module is loaded

What’s new in version 4.2.1?

In version 4.2.1 some improvements have been introduced in the babel tools.

New features

  • New properties in BabelAddHydrogens (babel)

  • New properties in BabelConvert (babel)

  • New properties in BabelRemoveHydrogens (babel)

What’s new in version 4.2.0?

In version 4.2.0 the dependency biobb_common has been updated to 4.2.0 version.

New features

  • Update to biobb_common 4.2.0 (general)

  • Minor bug fixes in BabelAddHydrogens (babel)

What’s new in version 4.1.0?

In version 4.1.0 the dependency biobb_common has been updated to 4.1.0 version.

New features

  • Update to biobb_common 4.1.0 (general)

What’s new in version 4.0.0?

In version 4.0.0 the dependency biobb_common has been updated to 4.0.0 version.

New features

  • Update to biobb_common 4.0.0 (general)

What’s new in version 3.9.0?

In version 3.9.0 the dependency biobb_common has been updated to 3.9.0 version.

New features

  • Update to biobb_common 3.9.0 (general)

  • All inputs/outputs are checked for correct file format, extension and type (general)

What’s new in version 3.8.0?

In version 3.8.0 the dependency biobb_common has been updated to 3.8.1 version.

New features

  • Update to biobb_common 3.8.1 (general)

What’s new in version 3.7.0?

In version 3.7.0 the dependency biobb_common has been updated to 3.7.0 version.

New features

  • Update to biobb_common 3.7.0 (general)

What’s new in version 3.6.0?

In version 3.6.0 the dependency biobb_common has been updated to 3.6.0 version.

New features

  • Update to biobb_common 3.6.0 (general)

What’s new in version 3.5.0?

In version 3.5.0 the dependency biobb_common has been updated to 3.5.1 version. Also, there has been implemented the new version of docstrings, therefore the JSON Schemas have been modified.

New features

  • Update to biobb_common 3.5.1 (general)

  • New extended and improved JSON schemas (Galaxy and CWL-compliant) (general)

Other changes

  • New docstrings

What’s new in version 3.0.2?

In version 3.0.2 the dependency biobb_common has been updated to 3.0.1 version.

New features

  • Update to biobb_common 3.0.1

What’s new in version 3.0.1?

In version 3.0.1 Ambertools has been updated from 19.10 to 20.0. Openbabel has been downgraded and fixed to 2.4.1. A new conda installation recipe has been introduced.

New features

  • Update to Ambertools 20.0 (ambertools module)

  • Fixed to Openbabel 2.4.1 (babelm module)

Bug fixes

  • Fixed bugs in unittests for .itp, .lib and .prmtop files (unittests)

What’s new in version 3.0.0?

In version 3.0.0 Python has been updated to version 3.7. Big changes in the documentation style and content. Finally a new conda installation recipe has been introduced.

New features

  • Update to Python 3.7 (general)

  • New conda installer (installation)

  • Adding type hinting for easier usage (API)

  • Deprecating os.path in favour of pathlib.path (modules)

  • New command line documentation (documentation)

Other changes

  • New documentation styles (documentation)