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Title: GitHub · Where software is built

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Description: Interfaces for atomistic simulation codes and workflows - pyiron/atomistics

Open Graph Description: Interfaces for atomistic simulation codes and workflows - pyiron/atomistics

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Symmetry analyser in elastic module (probably) does not workhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/528
bugSomething isn't workinghttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20label%3Abug
samwasedahttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Asamwaseda
[Enhancement] Benchmark against published workhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/518
jan-janssenhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Ajan-janssen
[Enhancement] Too many functions without doc stringhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/468
samwasedahttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Asamwaseda
[Enhancement] Derive Calculators from ASE Calculatorshttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/432
jan-janssenhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Ajan-janssen
Can we separate referencedata to a different package?https://patch-diff.githubusercontent.com/pyiron/atomistics/issues/324
samwasedahttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Asamwaseda
[Enhancement] Move all properties for the workflow classes to privatehttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/227
jan-janssenhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Ajan-janssen
[Enhancement] Implement parallel execution based on executors https://patch-diff.githubusercontent.com/pyiron/atomistics/issues/226
jan-janssenhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Ajan-janssen
Issues with installationhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/217
srmnitchttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Asrmnitc
Improve abstraction for data collections (e.g. Output)https://patch-diff.githubusercontent.com/pyiron/atomistics/issues/181
liamhuberhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Aliamhuber
That's not sharedhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues/169
liamhuberhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Aliamhuber
How should output be structured?https://patch-diff.githubusercontent.com/pyiron/atomistics/issues/168
liamhuberhttps://patch-diff.githubusercontent.com/pyiron/atomistics/issues?q=is%3Aissue%20state%3Aopen%20author%3Aliamhuber
Alternative packages https://patch-diff.githubusercontent.com/pyiron/atomistics/issues/165
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