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yildiz
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250+ commits behind master.
Bharat Medasani
Updates to pycdt script
Bharat Medasani
Additional code added in defects_analyzer
Bharat Medasani
Bug fix in phonopy io
Bharat Medasani
Magmoms added in PhonnopyAdaptor
Bharat Medasani
Bug fix in Phononstructuregenerator
Bharat Medasani
Minor changes phonostructuregen
Bharat Medasani
Concentration plot modified to combine all charge states
Bharat Medasani
More finite temperature plots
Bharat Medasani
Bug fixes in ConstrainedGCAnalyzer code
Bharat Medasani
Fermi level vs oxygen partial pressure plot added
Bharat Medasani
Bug fixes in finite temp
Bharat Medasani
Stoichiometry deviation function added
Bharat Medasani
Merge branch 'yildiz' of bitbucket.org:mbkumar/pycdcd into yildiz
Bharat Medasani
Bug fixes in finite code
Bharat Medasani
Merge
Bharat Medasani
cleanup
Bharat Medasani
Oxygen partial pressure code added
Bharat Medasani
Bug fixes in defects_analyzer
Bharat Medasani
Merge branch 'master' into yildiz
Bharat Medasani
Comment added
Bharat Medasani
FiniteTempDefectsAnalyzer renamed to ConstrainedGCMCAnalyzr
Bharat Medasani
LDAU transition
Bharat Medasani
Tests for free carrier evaluation implemented
Bharat Medasani
other correction accounted for in finite_temp_
Bharat Medasani
Merge with master
Bharat Medasani
Electron and hole concentration evaluation based on bulk dos implemented
Bharat Medasani
Comments corrected in finite temp analyzer
Bharat Medasani
Defect concentration bug fixed
Bharat Medasani
Finite temperature moved to separate file
Bharat Medasani
Bug fix in parsing
Bharat Medasani
Preliminary electron density code added
Bharat Medasani
Parse bulk supercell calcualtion for supercell size
Bharat Medasani
gibbs form energy computing method added
Bharat Medasani
temp, pressure dependent oxygen chem potential code added
Bharat Medasani
J/mole to eV conversion factor added to units
Bharat Medasani
Merge branch 'master' into yildiz
Bharat Medasani
cleanup of defects_analyzer
Bharat Medasani
Merge branch 'yildiz' of bitbucket.org:mbkumar/pycdcd into yildiz
Bharat Medasani
FiniteTempDefectsAnalyzer class created
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Bug fix in vasp phonon generation code
Bharat Medasani
Phonon strucutre generation bugfix in pycdt
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Convert integer to string when writing phonon files
Bharat Medasani
Convert integer to string when writing phonon files
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
POTCAR generation made optional in phonon_input generation
Bharat Medasani
Bug fix in PhononStructureGenerator.get_supercells
Bharat Medasani
Bug fix in PhononStructureGenerator.get_supercells
Bharat Medasani
Bug fix in generate_phonon_input in pycdt script
Bharat Medasani
Init file for io in pycdt
Bharat Medasani
Phonon input generation option added to pycdt for finite temperature calculations.
Bharat Medasani
test_phonon_structure_generator.py copied from test_defects_maker.py
Bharat Medasani
Finite temp corrections initiated in pycdt script
Bharat Medasani
Bug fix in phonon_struct_gen
Bharat Medasani
Phonon Supercell generator implemented
Bharat Medasani
Adapater to Phonopy Atoms object added
Bharat Medasani
finite temperature phonopy dependency added
Bharat Medasani
pymatgen strict version dependency relaxed
Bharat Medasani
FiniteTempDefectsAnalyzer class created
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Bug fix in vasp phonon generation code
Bharat Medasani
Phonon strucutre generation bugfix in pycdt
Bharat Medasani
Phonon strucutre generation modified
Bharat Medasani
Convert integer to string when writing phonon files
Bharat Medasani
Convert integer to string when writing phonon files
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
Merge remote-tracking branch 'origin/yildiz' into yildiz
Bharat Medasani
Store the displacements for loading when parsing
Bharat Medasani
Defects analyzer correctly referred
Bharat Medasani
POTCAR generation made optional in phonon_input generation
Bharat Medasani
Bug fix in PhononStructureGenerator.get_supercells
Bharat Medasani
Bug fix in PhononStructureGenerator.get_supercells
Bharat Medasani
Bug fix in generate_phonon_input in pycdt script
Bharat Medasani
Init file for io in pycdt
Bharat Medasani
Phonon input generation option added to pycdt for finite temperature calculations.
Bharat Medasani
test_phonon_structure_generator.py copied from test_defects_maker.py
Bharat Medasani
Finite temp corrections initiated in pycdt script
Bharat Medasani
Bug fix in phonon_struct_gen
Bharat Medasani
Phonon Supercell generator implemented
Bharat Medasani
Adapater to Phonopy Atoms object added
Bharat Medasani
merge local yildiz with origin
Bharat Medasani
finite temperature phonopy dependency added
Bharat Medasani
Circle.yml updated
Bharat Medasani
finite temperature phonopy dependency added