Releases | Open Source Science

atomrdf - 0.9.17

What's Changed

Add repetitions for readin by @srmnitc in https://github.com/pyscal/atomRDF/pull/165
replace triples by @srmnitc in https://github.com/pyscal/atomRDF/pull/166
Update sample by @srmnitc in https://github.com/pyscal/atomRDF/pull/167

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.9.14...0.9.17

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.9.14

What's Changed

Add calphy by @srmnitc in https://github.com/pyscal/atomRDF/pull/153
Add qe by @srmnitc in https://github.com/pyscal/atomRDF/pull/154
Add repeat by @srmnitc in https://github.com/pyscal/atomRDF/pull/157
Inherit defect related triples when operations are performed on the structure by @srmnitc in https://github.com/pyscal/atomRDF/pull/159
Add plot3d by @srmnitc in https://github.com/pyscal/atomRDF/pull/162
Clarify GB repeat by @srmnitc in https://github.com/pyscal/atomRDF/pull/163
Fix pyiron gb by @srmnitc in https://github.com/pyscal/atomRDF/pull/164

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.9.7...0.9.14

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.9.7

What's Changed

Parse descriptions by @srmnitc in https://github.com/pyscal/atomRDF/pull/133
Fix ci by @srmnitc in https://github.com/pyscal/atomRDF/pull/134
fix covera in hcp by @srmnitc in https://github.com/pyscal/atomRDF/pull/141
Track lattice constant by @srmnitc in https://github.com/pyscal/atomRDF/pull/143
add aimsgb by @srmnitc in https://github.com/pyscal/atomRDF/pull/144
Add purge by @srmnitc in https://github.com/pyscal/atomRDF/pull/145

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.9.2...0.9.7

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.9.2

What's Changed

Restructure query operators by @srmnitc in https://github.com/pyscal/atomRDF/pull/132

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.9.1...0.9.2

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.9.1

What's Changed

Add angle to ldo by @srmnitc in https://github.com/pyscal/atomRDF/pull/131

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.9.0...0.9.1

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.9.0

What's Changed

Fix query by @srmnitc in https://github.com/pyscal/atomRDF/pull/127
update jobdict by @srmnitc in https://github.com/pyscal/atomRDF/pull/128
Update data readin by @srmnitc in https://github.com/pyscal/atomRDF/pull/129
Add disl triples by @srmnitc in https://github.com/pyscal/atomRDF/pull/130

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.8.13...0.9.0

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.8.13

What's Changed

Update shear by @srmnitc in https://github.com/pyscal/atomRDF/pull/123
Handle array outputs by @srmnitc in https://github.com/pyscal/atomRDF/pull/124
Add qha model by @srmnitc in https://github.com/pyscal/atomRDF/pull/125
Modify shear by @srmnitc in https://github.com/pyscal/atomRDF/pull/126

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.8.10...0.8.13

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.8.10

What's Changed

Fix poscar by @srmnitc in https://github.com/pyscal/atomRDF/pull/114
Switch label by @srmnitc in https://github.com/pyscal/atomRDF/pull/115
String sample names allowed by @srmnitc in https://github.com/pyscal/atomRDF/pull/116
Update element lists by @srmnitc in https://github.com/pyscal/atomRDF/pull/117
Add labels for defects by @srmnitc in https://github.com/pyscal/atomRDF/pull/118
Query modifications by @srmnitc in https://github.com/pyscal/atomRDF/pull/119
Fix octahedral sites by @srmnitc in https://github.com/pyscal/atomRDF/pull/120
Change has value by @srmnitc in https://github.com/pyscal/atomRDF/pull/121
Add more operations by @srmnitc in https://github.com/pyscal/atomRDF/pull/122

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.8.1...0.8.10

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.8.1

What's Changed

Add triples for impurities by @srmnitc in https://github.com/pyscal/atomRDF/pull/99
Further restructure workflows by @srmnitc in https://github.com/pyscal/atomRDF/pull/100
Sample structure can be lists by @srmnitc in https://github.com/pyscal/atomRDF/pull/101
Add names for samples by @srmnitc in https://github.com/pyscal/atomRDF/pull/102
Add sample object by @srmnitc in https://github.com/pyscal/atomRDF/pull/103
Add output operations by @srmnitc in https://github.com/pyscal/atomRDF/pull/104
Pack calculations by @srmnitc in https://github.com/pyscal/atomRDF/pull/105
Add vasp parser by @srmnitc in https://github.com/pyscal/atomRDF/pull/106
Update ontology by @srmnitc in https://github.com/pyscal/atomRDF/pull/107
Add qe print by @srmnitc in https://github.com/pyscal/atomRDF/pull/108
Change predicate hasSymbol to hasChemicalSymbol by @NinadBhat in https://github.com/pyscal/atomRDF/pull/110
Add sample operations by @srmnitc in https://github.com/pyscal/atomRDF/pull/111
Add cell operation by @srmnitc in https://github.com/pyscal/atomRDF/pull/112
Add mp by @srmnitc in https://github.com/pyscal/atomRDF/pull/113

New Contributors

@NinadBhat made their first contribution in https://github.com/pyscal/atomRDF/pull/110

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.6.4...0.8.1

- Jupyter Notebook
Published by srmnitc over 1 year ago

atomrdf - 0.6.4

What's Changed

Update query by @srmnitc in https://github.com/pyscal/atomRDF/pull/95
Fix unarchive by @srmnitc in https://github.com/pyscal/atomRDF/pull/96
Make df optional by @srmnitc in https://github.com/pyscal/atomRDF/pull/97
Allow repeat nodes by @srmnitc in https://github.com/pyscal/atomRDF/pull/98

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.6.0...0.6.4

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.6.0

What's Changed

update parsing by @srmnitc in https://github.com/pyscal/atomRDF/pull/83
Strict triple checking by @srmnitc in https://github.com/pyscal/atomRDF/pull/84
Check domain and range by @srmnitc in https://github.com/pyscal/atomRDF/pull/85
Reorder triples by @srmnitc in https://github.com/pyscal/atomRDF/pull/86
Make read smooth by @srmnitc in https://github.com/pyscal/atomRDF/pull/87
Add atomman by @srmnitc in https://github.com/pyscal/atomRDF/pull/88
Further revamp workflows by @srmnitc in https://github.com/pyscal/atomRDF/pull/90
Maintain run by @srmnitc in https://github.com/pyscal/atomRDF/pull/91
Add docs by @srmnitc in https://github.com/pyscal/atomRDF/pull/92
Fix 89 by @srmnitc in https://github.com/pyscal/atomRDF/pull/93
reset hcp angles by @srmnitc in https://github.com/pyscal/atomRDF/pull/94

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.4.4...0.6.0

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.4.4

Release to update Zenodo record

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.4.0...0.4.4

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.4.0

What's Changed

Fix delete bug by @srmnitc in https://github.com/pyscal/atomRDF/pull/73
Relax requirements by @srmnitc in https://github.com/pyscal/atomRDF/pull/74
change name defs by @srmnitc in https://github.com/pyscal/atomRDF/pull/75
Improved workflow annotation by @srmnitc in https://github.com/pyscal/atomRDF/pull/76
Add substitutional impurity by @srmnitc in https://github.com/pyscal/atomRDF/pull/78
Add interstitial by @srmnitc in https://github.com/pyscal/atomRDF/pull/79
Change name by @srmnitc in https://github.com/pyscal/atomRDF/pull/82

Full Changelog: https://github.com/pyscal/atomRDF/compare/0.2.5...0.4.0

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.2.5

What's Changed

update delete method to modify files by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/71

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.2.3...0.2.5

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.2.3

What's Changed

Close 65 by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/66
Refactor code by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/68
Update vis by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/69
Add point defect example by @aazocar in https://github.com/pyscal/pyscal_rdf/pull/70

New Contributors

@aazocar made their first contribution in https://github.com/pyscal/pyscal_rdf/pull/70

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.1.7...0.2.3

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.1.7

What's Changed

Revert "Switch to toml" by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/63

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.1.6...0.1.7

- Jupyter Notebook
Published by srmnitc almost 2 years ago

atomrdf - 0.1.6

What's Changed

Bug fixes by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/61
Switch to toml by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/62

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.1.5...0.1.6

- Jupyter Notebook
Published by srmnitc about 2 years ago

atomrdf - 0.1.5

What's Changed

Fix read by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/60

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.1.1...0.1.5

- Jupyter Notebook
Published by srmnitc about 2 years ago

atomrdf - 0.1.1

What's Changed

Update docs by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/51
add metadata schema by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/52
update ontology by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/53
Metaschema by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/54
Update identifiers by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/55
Update identifiers by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/56
Restructure atom attributes by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/57
add archive functionality by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/58
Dev by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/59

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.17...0.1.1

- Jupyter Notebook
Published by srmnitc about 2 years ago

atomrdf - 0.0.17

What's Changed

Query building by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/50

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.16...0.0.17

- Jupyter Notebook
Published by srmnitc about 2 years ago

atomrdf - 0.0.16

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.15...0.0.16

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.15

What's Changed

Better graphs by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/43
update tests by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/44
Parse data by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/47
Update pyscal3 backend by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/48
Test pioxigraph by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/49

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.14...0.0.15

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.14

What's Changed

Update query by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/40
return pandas object from query by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/41

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.13...0.0.14

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.13

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.12...0.0.13

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.12

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.11...0.0.12

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.11

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.10...0.0.11

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.10

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.9

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.8...0.0.9

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.8

What's Changed

Overload structure by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/31
Add more stores by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/32
update order of vacancy deletion by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/33
turn on names default by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/34
add calculated quantity by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/35
make units optional by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/36
fix bug by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/37
add inspect function by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/38

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.7...0.0.8

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.7

What's Changed

fix pyscal imports by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/30

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.6...0.0.7

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.6

What's Changed

reduce memory usage by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/27
Add database support by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/28
Update ontology by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/29

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.4...0.0.6

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.4

Full Changelog: https://github.com/pyscal/pyscal_rdf/compare/0.0.3...0.0.4

- Jupyter Notebook
Published by srmnitc over 2 years ago

atomrdf - 0.0.3

First release of pyscal_rdf

What's Changed

Restructure/rdf by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/2
Feature/demo by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/3
bug fix in graph by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/4
Update/visualise by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/5
Wrap methods by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/6
Add gb by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/7
update example by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/8
add logo by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/9
Viola 2 by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/10
Auto sparql by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/11
Viola 2 by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/12
Update voila by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/14
Separate samples by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/15
Update main code base by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/16
add option to return no of atoms by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/17
update main by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/18
add new creation routines by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/19
update names by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/20
Merge by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/21
Add the gui code to main by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/22
Fix tests by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/25
Add docs by @srmnitc in https://github.com/pyscal/pyscal_rdf/pull/26

New Contributors

@srmnitc made their first contribution in https://github.com/pyscal/pyscal_rdf/pull/2

Full Changelog: https://github.com/pyscal/pyscal_rdf/commits/0.0.3

- Jupyter Notebook
Published by srmnitc over 2 years ago

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