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pyscal
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atomRDF
atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
https://atomrdf.pyscal.org
MIT License
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Add labels for defects
#118
srmnitc
closed
6 months ago
1
Update element lists
#117
srmnitc
closed
6 months ago
0
String sample names allowed
#116
srmnitc
closed
6 months ago
0
Switch label
#115
srmnitc
closed
6 months ago
0
Fix poscar
#114
srmnitc
closed
6 months ago
0
Add mp
#113
srmnitc
closed
6 months ago
0
Add cell operation
#112
srmnitc
closed
6 months ago
0
Add sample operations
#111
srmnitc
closed
6 months ago
1
Change predicate hasSymbol to hasChemicalSymbol
#110
NinadBhat
closed
6 months ago
0
Predicate should be hasChemicalSymbol instead of hasSymbol
#109
NinadBhat
closed
6 months ago
2
Add qe print
#108
srmnitc
closed
6 months ago
0
Update ontology
#107
srmnitc
closed
6 months ago
0
Add vasp parser
#106
srmnitc
closed
6 months ago
0
Pack calculations
#105
srmnitc
closed
7 months ago
0
Add output operations
#104
srmnitc
closed
7 months ago
0
Add sample object
#103
srmnitc
closed
7 months ago
0
Add names for samples
#102
srmnitc
closed
7 months ago
0
Sample structure can be lists
#101
srmnitc
closed
7 months ago
0
Further restructure workflows
#100
srmnitc
closed
7 months ago
0
Add triples for impurities
#99
srmnitc
closed
7 months ago
0
Allow repeat nodes
#98
srmnitc
closed
7 months ago
0
Make df optional
#97
srmnitc
closed
7 months ago
0
Fix unarchive
#96
srmnitc
closed
7 months ago
0
Update query
#95
srmnitc
closed
7 months ago
1
reset hcp angles
#94
srmnitc
closed
7 months ago
0
Fix 89
#93
srmnitc
closed
7 months ago
0
Add docs
#92
srmnitc
closed
7 months ago
0
Maintain run
#91
srmnitc
closed
7 months ago
0
Further revamp workflows
#90
srmnitc
closed
7 months ago
0
System returned from get_system_from_sample does not have a graph variable in it
#89
NinadBhat
closed
7 months ago
0
Add atomman
#88
srmnitc
closed
7 months ago
0
Make read smooth
#87
srmnitc
closed
7 months ago
0
Reorder triples
#86
srmnitc
closed
7 months ago
0
Check domain and range
#85
srmnitc
closed
7 months ago
0
Strict triple checking
#84
srmnitc
closed
7 months ago
0
update parsing
#83
srmnitc
closed
7 months ago
0
Change name
#82
srmnitc
closed
7 months ago
0
Volume calculation error
#81
NinadBhat
closed
7 months ago
2
LatticeAngle for HCP angle should be 90, 90, 120
#80
NinadBhat
closed
7 months ago
0
Add interstitial
#79
srmnitc
closed
7 months ago
0
Add substitutional impurity
#78
srmnitc
closed
7 months ago
0
Towards v1.0
#77
srmnitc
opened
7 months ago
1
Improved workflow annotation
#76
srmnitc
closed
7 months ago
0
change name defs
#75
srmnitc
closed
7 months ago
0
Relax requirements
#74
srmnitc
closed
7 months ago
0
Fix delete bug
#73
srmnitc
closed
8 months ago
0
hasNumberOfAtoms field showing wrong numbers
#72
NinadBhat
closed
8 months ago
2
update delete method to modify files
#71
srmnitc
closed
8 months ago
0
Add point defect example
#70
aazocar
closed
8 months ago
0
Update vis
#69
srmnitc
closed
8 months ago
0
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