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hackingmaterials / automatminer

An automatic engine for predicting materials properties.
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Bump pymatgen from 2020.01.28 to 2022.0.4 #374

Closed dependabot-preview[bot] closed 3 years ago

dependabot-preview[bot] commented 3 years ago

Bumps pymatgen from 2020.01.28 to 2022.0.4.

Release notes

Sourced from pymatgen's releases.

v2022.0.4

  • Element now has ionization_energies, ionization_energy and electron_affinity properties.
  • Extensive documentation has been added on pymatgen compatibility and the new namespace architecture! We have also released a

v2022.0.3

  • Another bug fix release! Now SETTINGS have been moved to pymatgen.core.

v2022.0.2

  • pymatgen, pymatgen.ext, pymatgen.io and pymatgen.analysis are now namespace packages. Note that this does not affect normal usage of pymatgen from v2022.0.0. All imports remain the same. However, it does allow developers

Namespace package version

pymatgen, pymatgen.ext, pymatgen.io and pymatgen.analysis are now namespace packages. Note that this does not affect normal usage of pymatgen from v2022.0.0. All imports remain the same. However, it does allow developers to write "add-ons" to these subpackages. A full documentation with examples and templates is in the works to guide developers on how to write these packages.

Namespace package version

  • Remove root-level imports in preparation for a transition to a namespace packaging system for pymatgen.

Backport of 2022.0.4

  • Element now has ionization_energies, ionization_energy and electron_affinity properties.
  • Minor reorganization (backwards compatible) of SETTINGS file to make it consistent with 2022.0.x to aid transition.

v2021.3.5

  • Reverts breaking change of removing root imports introduced in version 2021.3.4.

v2021.3.4

  • Backwards incompatible Pymatgen root imports have been removed from v2021.3.4 in preparation for a change to a more modular, extensible architecture that will allow more developers to contribute. If your existing code uses from pymatgen import <something>, you will need to make modifications. The easiest way is to use an IDE to run a Search and Replace. First, replace any from pymatgen import MPRester with from pymatgen.ext.matproj import MPRester. Then, replace from pymatgen import with from pymatgen.core import. Alternative, if you are using a Mac command line, you can do::

v2021.3.3

  • *Backwards incompatible: pymatgen.SETTINGS have been moved to pymatgen.settings.SETTINGS. In general, this should not lead to many breakages since most of these settings are used within pymatgen itself.
  • *Backwards incompatible: pymatgen.loadfn and get_structure_from_mp have been removed since no one was using them.

... (truncated)

Changelog

Sourced from pymatgen's changelog.

v2022.0.4 / v2021.3.9

  • Element now has ionization_energies, ionization_energy and electron_affinity properties.
  • Extensive documentation has been added on pymatgen compatibility and the new namespace architecture! We have also released a template repo to help new developers write add-ons for pymatgen! Check out our contributing page</contributing> for details.

v2022.0.3

  • Another bug fix release! Now SETTINGS have been moved to pymatgen.core.

v2022.0.2 (Yanked)

  • Bug fix release for missing package data files in v2022.0.1

v2022.0.1 (Yanked)

  • pymatgen, pymatgen.ext, pymatgen.io and pymatgen.analysis are now namespace packages. Note that this does not affect normal usage of pymatgen from v2022.0.0. All imports remain the same. However, it does allow developers to write "add-ons" to these subpackages. A full documentation with examples and templates is in the works to guide developers on how to write these packages.

v2022.0.0 (Yanked)

  • This is the new version of pymatgen going forward. Root-level imports have been removed. Please see https://pymatgen.org/compatibility.html on how to update your code for compatibility with v2022.

v2021.3.5

  • Backwards incompatible changes in v2021.3.4 have been removed. Instead another semantic version v2022.0.0 has been released. Future critical bug fixes will be backported to v2021.x.x, but the main line of development will occur on v2022.0.0 onwards.

v2021.3.4 (Yanked)

  • Backwards incompatible: Pymatgen root imports have been removed from v2021.3.4 in preparation for a change to a more modular, extensible architecture that will allow more developers to contribute.

    If your existing code uses from pymatgen import <something>, you will need to make modifications. The easiest way is to use an IDE to run a Search and Replace. First, replace any from pymatgen import MPRester with from pymatgen.ext.matproj import MPRester. Then, replace from pymatgen import with from pymatgen.core import. Alternatively, if you are using a Mac command line, you can do:

    find . -name '*.py' | xargs sed -i "" 's/from pymatgen import MPRester/from pymatgen.ext.matproj import MPRester/g'
find . -name '*.py' | xargs sed -i "" 's/from pymatgen import/from pymatgen.core import/g'

    From a Linux command line, you can do:

    find . -name '*.py' | xargs sed -i 's/from pymatgen import MPRester/from pymatgen.ext.matproj import MPRester/g'
find . -name '*.py' | xargs sed -i 's/from pymatgen import/from pymatgen.core import/g'

    This should resolve most import errors and only a few more modifications may need to be done by hand.

    Specifically, the following "convenience imports" have been removed in favor of their canonical import:

... (truncated)

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dependabot-preview[bot] commented 3 years ago

Superseded by #378.