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materialsproject/pymatgen

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KeyError in point_defects.py
#470 opened Sep 15, 2016 by vladimirovpv

2
A question about the criterion on generating high symmetry K ponits
#462 opened Sep 10, 2016 by YunxingZuo

1
Spacegroup 165 should have hexagonal lattice system?
#454 opened Aug 31, 2016 by blondegeek

5
Significant mismatch between the bandgap values computed by bandstructure class and Dos class
#449 opened Aug 8, 2016 by matk86

6
Error when parsing structure from gulp output with pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure(gout)
#441 opened Jul 18, 2016 by bcr48
Zeo++ - pymatgen extension not python3 compatible
#414 opened Jun 14, 2016 by costrouc
Likely an issue in Structure.as_dict() for abivars format
#406 opened Jun 6, 2016 by computron

2
Suggestion for plotter & boltztrap in pymatgen.electronic_structure Feature request
#392 opened May 24, 2016 by specter119

2
test_dilute_solution is monstrously slow
#378 opened May 15, 2016 by shyuep
Spacegroup symbol compatibility for orthorhombic systems
#374 opened May 13, 2016 by gpetretto

1
Chemenv should read MAPI_KEY Feature request
#353 opened Apr 28, 2016 by computron
Vasprun.eigenvalue_band_properties() for metals
#344 opened Apr 20, 2016 by computron

3
Test files for chemenv and lammps need to be in root test_files folder.
#340 opened Apr 17, 2016 by shyuep

1
Structure object inefficiency Feature request
#318 opened Apr 1, 2016 by wmdrichards

4
Make Pourbaix free of Pyhull
#283 opened Dec 6, 2015 by shyuep
Make electronic structure classes independent of Pyhull
#282 opened Dec 6, 2015 by shyuep
Lattice.get_all_distance_and_image does not return ALL nearest neighbors
#250 opened Oct 2, 2015 by shyuep

1
In some cases pmg.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure() returns structure not matching the spacegroup it detects.
#239 opened Sep 1, 2015 by terencezl

1
OrderDisorderedStructureTransformation does not work for oxidation state = 0
#179 opened Dec 9, 2014 by shyuep

5
OrderDisorderTransformation should support different algos, like PartialRemoveSpecie. Feature request
#3 opened Apr 20, 2012 by shyuep

1

ProTip! Updated in the last three days: updated:>2016-09-26.

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