pymatgen


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Resources related to pymatgen and previous discussions

In addition to this forum, resources related to pymatgen can be found at: pymatgen.org for official documentation matgenb for example Jupyter notebooks GitHub issues for bug reports and known issues prior to this fo…

2 November 8, 2019
About the pymatgen category 1 October 30, 2019
Calculate the formation enthalpy for a phase 1 February 28, 2020
Convert structure to cif file 1 February 25, 2020
Handling isotopes 3 February 22, 2020
Passing structure to the GulpIO class 1 February 6, 2020
Effective mass? 4 February 4, 2020
Write_file doesnt write manipulated PWInput structures correctly 1 January 29, 2020
Definition of "Initial Structure" for experimental structures 7 January 29, 2020
Hash failure for POTCAR 13 January 28, 2020
How can I collect the same dataset before change of database system 7 January 24, 2020
POTCAR Setup failure on windows 3 January 24, 2020
How to remove warning bandgap data 3 January 24, 2020
Build solid-solid interface without a vacuum layer 1 January 21, 2020
Nearest Neighbor, API 5 January 13, 2020
Finding the electron configuration of an ion 3 January 10, 2020
Pymatgen strange mendeleev numbers 3 January 10, 2020
Open mol file error 2 January 9, 2020
How to generate the VASP input files by using pymatgen 3 December 26, 2019
How to Replace the "_atom_site_label" into the Atomic charges? 1 December 26, 2019
A problem about OrderDisorderedStructure 1 December 6, 2019
How do I use the molecule_matcher function? 4 December 4, 2019
How do I change colors in DOSPlotter? 2 December 3, 2019
Remove one specie from cif files 2 December 3, 2019
Choosing which set of AdsorbateSiteFinder sites to use 4 November 27, 2019
MPRester issue from this month's update 2 November 26, 2019
How to convert hexagonal cell into tetragonal cell 3 November 12, 2019