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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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Update ontology
#169
srmnitc
closed
1 month ago
1
Change `repetitions` to `[1, 1, 1]` if `None`
#168
samwaseda
closed
1 month ago
0
Update sample
#167
srmnitc
closed
3 months ago
1
replace triples
#166
srmnitc
closed
3 months ago
1
Add repetitions for readin
#165
srmnitc
closed
3 months ago
1
Fix pyiron gb
#164
srmnitc
closed
3 months ago
1
Clarify GB repeat
#163
srmnitc
closed
3 months ago
1
Add plot3d
#162
srmnitc
closed
3 months ago
1
cannot create annotated GB from pyiron
#161
srmnitc
closed
3 months ago
1
add nglview visualisation
#160
srmnitc
closed
3 months ago
0
Inherit defect related triples when operations are performed on the structure
#159
srmnitc
closed
3 months ago
1
Repeated structures do not have defect-related triples
#158
GuojingHuangAa
closed
3 months ago
3
Add repeat
#157
srmnitc
closed
3 months ago
1
Tracking modifications
#156
aazocar
closed
3 months ago
0
Repetitions for grain boundary creation
#155
aazocar
opened
3 months ago
2
Add qe
#154
srmnitc
closed
4 months ago
1
Add calphy
#153
srmnitc
closed
4 months ago
0
Add DataClass for mapping workflows
#152
srmnitc
opened
4 months ago
0
Add RDM terms
#151
srmnitc
opened
4 months ago
0
Add more parsers
#150
srmnitc
opened
4 months ago
0
Check instances in ontology
#149
srmnitc
opened
4 months ago
0
Rigid calculations should not create a new output structure
#148
srmnitc
opened
4 months ago
0
Single OWL file with terms used in atomRDF
#147
srmnitc
opened
4 months ago
0
Update examples
#146
srmnitc
opened
4 months ago
0
Add purge
#145
srmnitc
closed
4 months ago
1
add aimsgb
#144
srmnitc
closed
4 months ago
1
Track lattice constant
#143
srmnitc
closed
4 months ago
0
Support aimsgb
#142
aazocar
closed
4 months ago
1
fix covera in hcp
#141
srmnitc
closed
4 months ago
0
In lammps job executable file, lammps potential file name is lmp mpi vs the actuall name is lmp
#140
sepidbgh
opened
4 months ago
1
No connection between ref_job and Murnaghan job
#139
sepidbgh
opened
4 months ago
1
No delete function in KG
#137
sepidbgh
closed
4 months ago
1
Missing the connection between structure_2 created from structured_1
#136
sepidbgh
closed
4 months ago
1
structure creation
#135
sepidbgh
closed
4 months ago
0
Fix ci
#134
srmnitc
closed
4 months ago
0
Parse descriptions
#133
srmnitc
closed
4 months ago
0
Restructure query operators
#132
srmnitc
closed
5 months ago
0
Add angle to ldo
#131
srmnitc
closed
5 months ago
0
Add disl triples
#130
srmnitc
closed
5 months ago
1
Update data readin
#129
srmnitc
closed
5 months ago
0
update jobdict
#128
srmnitc
closed
5 months ago
0
Fix query
#127
srmnitc
closed
5 months ago
0
Modify shear
#126
srmnitc
closed
5 months ago
0
Add qha model
#125
srmnitc
closed
5 months ago
0
Handle array outputs
#124
srmnitc
closed
5 months ago
0
Update shear
#123
srmnitc
closed
5 months ago
0
Add more operations
#122
srmnitc
closed
5 months ago
0
Change has value
#121
srmnitc
closed
6 months ago
0
Fix octahedral sites
#120
srmnitc
closed
6 months ago
0
Query modifications
#119
srmnitc
closed
6 months ago
0
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