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Recent Releases of molsysmt

molsysmt - 0.10.0

First version with all tests implemented. This version will not add any object or method until version 1.0.0.

- Python
Published by dprada 12 months ago

molsysmt - 0.9.8

Full Changelog: https://github.com/uibcdf/molsysmt/compare/0.9.7...0.9.8

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.7

Bug fixed on PBC lib functions.

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.6

Adding form "string:alphafold_id".

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.5

Support for Python 3.12 added in this version.

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.4

Small bug fixed on iterators of Openmm.Context.

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.3

Small bugs fixed

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.2

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.9.1...0.9.2

- Python
Published by dprada about 1 year ago

molsysmt - 0.9.1

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.9.0...0.9.1

- Python
Published by dprada over 1 year ago

molsysmt - 0.9.0

What's Changed

  • New topology by @dprada in https://github.com/uibcdf/MolSysMT/pull/107
  • Structures new by @dprada in https://github.com/uibcdf/MolSysMT/pull/108

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.8.3...0.9.0

- Python
Published by dprada almost 2 years ago

molsysmt - 0.8.3

Minor changes

- Python
Published by dprada over 2 years ago

molsysmt - 0.8.2

- Python
Published by dprada over 2 years ago

molsysmt - 0.8.1

Testing Zenodo connection.

- Python
Published by dprada over 2 years ago

molsysmt - 0.8.0

- Python
Published by dprada over 2 years ago

molsysmt - 0.7.5

What's Changed

  • Make biossemblies and merge fixed. Function names changed. by @dprada in https://github.com/uibcdf/MolSysMT/pull/102

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.7.4...0.7.5

- Python
Published by dprada almost 3 years ago

molsysmt - 0.7.4

Conversion from multiple items fixed.

- Python
Published by dprada almost 3 years ago

molsysmt - 0.7.3

Bugs fixed with molsysmt.MolSys iterators.

- Python
Published by dprada about 3 years ago

molsysmt - 0.7.2

- Python
Published by dprada about 3 years ago

molsysmt - 0.7.1

- Python
Published by dprada about 3 years ago

molsysmt - 0.7.0

- Python
Published by dprada about 3 years ago

molsysmt - 0.6.7

What's Changed

  • Function molsysmt.thirds.nglview.color_by_value added.

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.6

What's Changed

  • Documentation in process by @dprada in https://github.com/uibcdf/MolSysMT/pull/94

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.5...0.6.6

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.5

What's Changed

  • Basic documentation updated by @dprada in https://github.com/uibcdf/MolSysMT/pull/92
  • Documentation section User Guide>Tools>Basic first version completed by @dprada in https://github.com/uibcdf/MolSysMT/pull/93

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.4...0.6.5

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.4

What's Changed

  • Biological assembly by @dprada in https://github.com/uibcdf/MolSysMT/pull/90
  • Improving documentation by @dprada in https://github.com/uibcdf/MolSysMT/pull/91

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.3...0.6.4

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.3

What's Changed

  • Bug fixed in item.molsysmt_Topology.get by @dprada in https://github.com/uibcdf/MolSysMT/pull/89

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.2...0.6.3

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.2

What's Changed

  • Working with b_factors, charges and alternate locations. by @dprada in https://github.com/uibcdf/MolSysMT/pull/88

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.1...0.6.2

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.1

First version to be released in the main channel of uibcdf

What's Changed

  • Reformatted api_forms files by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/54
  • Adding biopython to production requirements by @dprada in https://github.com/uibcdf/MolSysMT/pull/69
  • Small changes. Fixes #56 and #57 by @dprada in https://github.com/uibcdf/MolSysMT/pull/68
  • Moved old files to another repo by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/70
  • Box digestion functions by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/72
  • Adding demo file from NGLView by @dprada in https://github.com/uibcdf/MolSysMT/pull/73
  • Digestion decorator by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/71
  • Forms file.trjpk and molsysmt.TrajectoryDict added to pass all tests by @dprada in https://github.com/uibcdf/MolSysMT/pull/77
  • Exceptions report more information by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/79
  • Fixed comparison issuing warning with numpy arrays by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/78
  • Documentation restructuration by @dprada in https://github.com/uibcdf/MolSysMT/pull/82
  • All comparisons 'is "all"' were replaced by a sentence using an auxiliary method 'is_all()' by @dprada in https://github.com/uibcdf/MolSysMT/pull/83
  • Convert mmtf files to mdtraj by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/85
  • Iterator to work with trajectories by @Daniel-Ibarrola in https://github.com/uibcdf/MolSysMT/pull/86
  • Removing check by @dprada in https://github.com/uibcdf/MolSysMT/pull/87

New Contributors

  • @Daniel-Ibarrola made their first contribution in https://github.com/uibcdf/MolSysMT/pull/54

Full Changelog: https://github.com/uibcdf/MolSysMT/compare/0.6.0b1...0.6.1

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.0b1

Bugs fixed after refactorization

- Python
Published by dprada over 3 years ago

molsysmt - 0.6.0b0

What's Changed

  • Refactorization by @dprada in https://github.com/uibcdf/molsysmt/pull/49
  • Refactorization by @dprada in https://github.com/uibcdf/molsysmt/pull/50
  • Removing unnecessary by @dprada in https://github.com/uibcdf/molsysmt/pull/51

Full Changelog: https://github.com/uibcdf/molsysmt/compare/0.5.0b2...0.6.0b0

- Python
Published by dprada over 4 years ago

molsysmt - 0.5.0b2

Bugs fixed to work with string forms.

- Python
Published by dprada over 4 years ago

molsysmt - 0.5.0b1

xxx

- Python
Published by dprada over 4 years ago

molsysmt - First pre-released version to begin

This version is a very dirty version to begin to work with.

- Python
Published by dprada over 4 years ago