<commit_before>Change log
==========

v2022.2.1
---------
* Chargemol caller for partial atomic charge analysis (@arosen93)
* ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@arosen93)
* Cleanup of deprecated methods. (@janosh) github-actions-setup-python-now-supports-dependency-caching
* Bigfix for gzipped DOSCAR (@JaGeo)
* Updates for QChem Support (@samblau)
* QuantumEspresso k-grid fix input fix. (@vorwerkc)
* `Entry.__repr__()` now ouputs name where available. (@janosh)
* Fixes to Vasprun.final_energy to report `e_0_energy` (the desired energy quantity) for VASP 6+. (@arosen93) 
* `Outcar().final_energy` now prints out `e_0_energy` (also called "energy(sigma->0)" in the OUTCAR) rather than `energy_fr_energy` (also called "free  energy   TOTEN" in the OUTCAR). This is to be consistent with `Vasprun().final_energy` and because it is generally the desired quantity. `Outcar` now has two new attributes: `.final_energy_wo_entrp` and `final_fr_energy`, which correspond to `e_wo_entrp` and `e_fr_energy`, respectively. (@arosen93)

v2022.1.24
----------
* Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20
----------
* Unicode fixes (@janosh)
* YAML deprecation fixes. (@janosh)
* ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@arosen93).
* New keyword option (`keep_site_properties`) in various `structure.symmetry.analyzer` functions to keep the site properties on the sites after a transformation. (@arosen93)
* Bug fixes for Lobster module (@JaGeo).
* SCAN / GGA(+U) mixing scheme (@rkingsbury). Mixing scheme code lives in the new file `mixing_scheme.py` and is implemented as a `Compatibility` class.
* Fix for parsing of QuantumExpresso files due to new format (@vorwerkc)

v2022.1.9
---------
* Formal support for Python 3.10.
* Misc refactoring and bug fixes. No new functionality.<commit_msg>Udpate change log<commit_after>Change log
==========

v2022.2.1
---------
* Chargemol caller for partial atomic charge analysis (@arosen93)
* ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@arosen93)
* Cleanup of deprecated methods. (@janosh) github-actions-setup-python-now-supports-dependency-caching
* Bigfix for gzipped DOSCAR (@JaGeo)
* Updates for QChem Support (@samblau)
* QuantumEspresso k-grid fix input fix. (@vorwerkc)
* `Entry.__repr__()` now ouputs name where available. (@janosh)
* Fixes to Vasprun.final_energy to report `e_0_energy` (the desired energy quantity) for VASP 6+. (@arosen93) 
* `Outcar().final_energy` now prints out `e_0_energy` (also called "energy(sigma->0)" in the OUTCAR) rather than `energy_fr_energy` (also called "free  energy   TOTEN" in the OUTCAR). This is to be consistent with `Vasprun().final_energy` and because it is generally the desired quantity. `Outcar` now has two new attributes: `.final_energy_wo_entrp` and `final_fr_energy`, which correspond to `e_wo_entrp` and `e_fr_energy`, respectively. (@arosen93)
* Improved parsing of coupled cluster calculations in QChem (@espottesmith).

v2022.1.24
----------
* Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20
----------
* Unicode fixes (@janosh)
* YAML deprecation fixes. (@janosh)
* ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@arosen93).
* New keyword option (`keep_site_properties`) in various `structure.symmetry.analyzer` functions to keep the site properties on the sites after a transformation. (@arosen93)
* Bug fixes for Lobster module (@JaGeo).
* SCAN / GGA(+U) mixing scheme (@rkingsbury). Mixing scheme code lives in the new file `mixing_scheme.py` and is implemented as a `Compatibility` class.
* Fix for parsing of QuantumExpresso files due to new format (@vorwerkc)

v2022.1.9
---------
* Formal support for Python 3.10.
* Misc refactoring and bug fixes. No new functionality.
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