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Note that this may break some legacy code. Please make sure you update your code! * Better dielectric parsing for VASP 5.4.4 to include both density-density and - velocity-velocity functions. + velocity-velocity functions. * Orbital-resolved COHPs support (Macro Esters) * Convenient plot_element_profile method in PDPlotter. * Input set for SCAN functional calculations. @@ -85,7 +93,7 @@ v2017.9.23 v2017.9.3 --------- -* VDW support (Marco Esters) +* VDW support (Marco Esters) * Bug fix release. v2017.9.1 @@ -140,21 +148,21 @@ v2017.8.4 v2017.7.21 ---------- -* Misc bug fixes to elastic (J. Montaya), -* Decrease default symprec in SpacegroupAnalyzer to 0.01, which should be +* Misc bug fixes to elastic (J. Montaya), +* Decrease default symprec in SpacegroupAnalyzer to 0.01, which should be sufficiently flexible for a lot of non-DFT applications. v2017.7.4 --------- * Bug fixes for oxide corrections for MP queried entries, and pickling of Potcars. -* Default to LPEAD=T for LEPSILON=T. +* Default to LPEAD=T for LEPSILON=T. v2017.6.24 ---------- * New package pymatgen.ext supporting external interfaces. Materials Project REST interface has been moved to pymatgen.ext.matproj. Backwards compatibility will be maintained until 2018. -* Two new interfaces have been added: i) Support for John Hopkin's Mueller +* Two new interfaces have been added: i) Support for John Hopkin's Mueller group's efficient k-point servelet (J Montaya). ii) Support for Crystallography Open Database structure queries and downloads. (S. P. Ong). See the examples page for usage in getting structures from online sources. @@ -513,7 +521,7 @@ v3.3.6 * Update to use enum.x instead of multienum.x. * Minor robustness fixes to VaspInputSet serialization. * Add a reciprocal density parameter to vasp sets. -* Minor bug fixes to Vasprun parsing. +* Minor bug fixes to Vasprun parsing. v3.3.5 ------ @@ -621,12 +629,12 @@ v3.2.4 v3.2.3 ------ -* Massive update to abinit support. Note that pymatgen.io.abinitio has +* Massive update to abinit support. Note that pymatgen.io.abinitio has been refactored to pymatgen.io.abinit. (Matteo, Setten) -* NwOutput now supports parsing of Hessian matrices (contributed by Xin +* NwOutput now supports parsing of Hessian matrices (contributed by Xin Chen) * Gaussian support now has the ability to read potential energy surface - and electronic transitions computed with TD-DFT (Germain Salvato + and electronic transitions computed with TD-DFT (Germain Salvato Vallverdu) * Bug fixes for CifWriter with symmetry. * Bug fixes for surface generation and reactions. @@ -636,7 +644,7 @@ v3.2.1 ------ * Fix wrong U value for Ce and Eu. * Properly handle empty multiline strings in Cif -* Add ability to get specific data in MPRester.get_entries. Make all get_entry +* Add ability to get specific data in MPRester.get_entries. Make all get_entry methods consistent in kwargs. v3.2.0 @@ -659,12 +667,12 @@ v3.1.6 ------ * Rudimentary PWSCF output reading. * Fix ASE support. -* Support for WAVEDERF and reading multiple dielectricfunctions in vasprun.xml. +* Support for WAVEDERF and reading multiple dielectricfunctions in vasprun.xml. (Miguel Dias Costa) v3.1.5 ------ -* Move vasp.vasp*put to vasp.*puts. Also, maintain backwards compatibility with +* Move vasp.vasp*put to vasp.*puts. Also, maintain backwards compatibility with vaspio.vasp_*put v3.1.4 @@ -681,7 +689,7 @@ v3.1.3 removed in pymatgen 4.0. Pls migrate code when you see the deprecation messages. * Make Composition.anonymized_formula truly chemistry independent (No A2B2 - for peroxides or A2 for diatomic gasses) + for peroxides or A2 for diatomic gasses) * Allowing CIF data_* header to be prefixed with spaces and tabulations. v3.1.2 @@ -737,7 +745,7 @@ v3.0.9 ------ * Major bug fixes for CIF parsing (Will Richards). * Support for {Li,Na} syntax in parse_criteria for MPRester. -* Additional example notebook for ordering and enumeration. +* Additional example notebook for ordering and enumeration. * More robust checking for oxidation states in EnumerateStructureTRansformation. * Improvements to Slab polarity checking. diff --git a/docs_rst/latest_changes.rst b/docs_rst/latest_changes.rst index 3d952165f8c..725dcf83c02 100644 --- a/docs_rst/latest_changes.rst +++ b/docs_rst/latest_changes.rst @@ -1,7 +1,10 @@ Change log ========== -v2017.12.16 +v2017.12.30 ----------- -* Add optical absorption coefficient method -* Improve plot_element_profile +* Added detailed Shannon radii information and method. +* Magoms for lanthanides (Weike Ye) +* Chemenv improvements (David Waroquiers) +* Ewald summation improvements (Logan Ward) +* Update to ABINIT support (G Matteo) diff --git a/pymatgen/__init__.py b/pymatgen/__init__.py index 4e25884bd10..738424e990b 100644 --- a/pymatgen/__init__.py +++ b/pymatgen/__init__.py @@ -9,7 +9,7 @@ __email__ ="pymatgen@googlegroups.com" __maintainer__ = "Shyue Ping Ong" __maintainer_email__ ="shyuep@gmail.com" -__version__ = "2017.12.16" +__version__ = "2017.12.30" SETTINGS_FILE = os.path.join(os.path.expanduser("~"), ".pmgrc.yaml") @@ -84,4 +84,4 @@ def get_structure_from_mp(formula): if sys.version_info < (3, 5): warnings.warn(""" Pymatgen will drop Py2k support from v2019.1.1. Pls consult the documentation -at https://www.pymatgen.org for more details.""") +at https://www.pymatgen.org for more details.""") \ No newline at end of file diff --git a/setup.py b/setup.py index 6ff73c78d1d..becea026a2d 100644 --- a/setup.py +++ b/setup.py @@ -97,7 +97,7 @@ def finalize_options(self): setup( name="pymatgen", packages=find_packages(), - version="2017.12.16", + version="2017.12.30", cmdclass={'build_ext': build_ext}, setup_requires=['numpy', 'setuptools>=18.0'], install_requires=["numpy>=1.9", "six", "requests", "ruamel.yaml>=0.15.6", @@ -173,4 +173,4 @@ def finalize_options(self): 'pydii = pymatgen.cli.pydii:main', ] } -) +) \ No newline at end of file