Merge branch 'materialsproject:master' into master

CHANGES.rst

@@ -1,6 +1,45 @@
 Change log
 ==========
 
+v2022.0.11
+----------
+* New features to handle Grüneisen parameters (@JaGeo, @ab5424, @gpetretto, #2190)
+* New option to return SymmetrizedStructure in CifParser (@mkhorton, 0d9a455)
+* Fix for SubstrateAnalyzer (@shyamd, #2198)
+* Fix for BandFillingCorrection (@kavanase, #2193)
+
+v2022.0.10
+----------
+* Add spin-dependent eigenvalue band properties (@arosen93, #2187)
+* Bug fix for settings loading (@ardunn, #2186)
+
+v2022.0.9
+---------
+* Significant new functionality for handling interfaces between structures (@shyamd, #2149)
+* Add input/output for CREST (@arepstein, #2020)
+* Add RadialSiteDistortionTransformation (@nwinner, #2108)
+* Add Q-Chem NBO functionality (@samblau, #2174)
+* Change hkl annotation format in diffraction plots (@flaviu-gostin, #2143)
+* Add space group to print output of `SymmetrizedStructure` (@CompRhys, #2139)
+* Better error handling in QCOutput (@rkingsbury, #2147, #2165, #2135)
+* Add progress bar for applying compatibility scheme (@CompRhys, #2136)
+* Allow combining data with multiple molecule IDs in LAMMPS (@htz1992213, #2157)
+* Update EDIFF in DFPT input set to be consistent with atomate (@utf, #2172)
+
+* Change names of high-symmetry paths (@munrojm, #2144)
+* Change default for filter_solids argument of PourbaixDiagram (@rkingsbury, #2177)
+
+* Fix to improve precision in `FermiDos`, NOTE: this can result in significant changes in some instances (@nwinner, #2109)
+* Fix for handling of Exceptions (@kmu, #2150)
+* Fix for PourbaixEntry (@JosephMontoya-TRI, #2148)
+* Fix for loading of settings from file when environment variables also set (@ardunn, #2164)
+* Fix equation for calculation of k-spacing in SCAN sets, NOTE: this now results in a lower k-point density (@ab5424, #2163)
+* Fix for parsing of VASP vasprun.xml when ALGO=CHI (@KazMorita, #2171)
+
+* Documentation update for MP2020 corrections scheme (@rkingsbury, #2141)
+* Documentation update for SCAN sets (@janosh, #2140)
+* Documentation update for using CifWriter (@755452800, #2156)
+
 v2022.0.8
 ---------
 * PR #2130 @rkingsbury ensures that energy corrections applied to each anion

README.rst

@@ -42,17 +42,17 @@ Major Announcement (v2022.0.*)
 
 A **backwards incompatible** change has been introduced in v2022.0.*. Pymatgen root-level convenience imports have been
 removed from in preparation for a change to a more modular, extensible namespace package architecture that will allow
-more developers to contribute. If your existing code uses `from pymatgen import <something>`, you will need to make
-modifications. MPRester should now be imported from `pymatgen.ext.matproj`. All other convenience objects such as
-`Element`, `Species`, `Lattice`, `Structure`, etc. should be imported from `pymatgen.core`. There are a few simple ways
+more developers to contribute. If your existing code uses ``from pymatgen import <something>``, you will need to make
+modifications. ``MPRester`` should now be imported from ``pymatgen.ext.matproj``. All other convenience objects such as
+``Element``, ``Species``, ``Lattice``, ``Structure``, etc. should be imported from ``pymatgen.core``. There are a few simple ways
 you can respond to this change:
 
 * To migrate your code to be compatible with v2022.0.* (it will still be compatible with pymatgen<=2022.0.0 since all
   the imports were already available in previous versions), you need to replace all instances of
-  `from pymatgen import MPRester` with `from pymatgen.ext.matproj import MPRester`, followed by replacing all instances
-  of `from pymatgen import` with `from pymatgen.core import`. These two steps have to be done in that sequence, since
+  ``from pymatgen import MPRester`` with ``from pymatgen.ext.matproj import MPRester``, followed by replacing all instances
+  of ``from pymatgen import`` with ``from pymatgen.core import``. These two steps have to be done in that sequence, since
   MPRester and the other core imports exist in different subpackages. The easiest way is to use an IDE such
-  as Pycharm to run a `Replace in Files` on the root directory of your code.
+  as Pycharm to run a **Replace in Files** on the root directory of your code.
 * The pymatgen maintainers have also come up with the following terminal commands you can use to perform the migration.
   On a Mac::
 
@@ -65,9 +65,9 @@ you can respond to this change:
     find . -name '*.py' | xargs sed -i 's/from pymatgen import/from pymatgen.core import/g'
 
   This should resolve most import errors, though you may have to fix a few issues manually, e.g., if your code contains
-  something like `from pymatgen import Element, MPRester`, which will now need to be split into two lines.
+  something like ``from pymatgen import Element, MPRester``, which will now need to be split into two lines.
 
-Last but not least, one option is to pin to pymatgen==2021.*.*, which is the last version to contain the root-level
+Last but not least, one option is to pin to ``pymatgen==2021.*.*``, which is the last version to contain the root-level
 convenience imports, if you are not planning to use future new pymatgen functionality. The new breaking change will
 become default from year 2022. Backports to 2021.*.* will still occur for critical bug fixes.