Published June 5, 2025
| Version v0.0.21
Software
Open
materialsproject/atomate2: v0.0.21
Authors/Creators
- Alex Ganose1
- Janosh Riebesell2
- J. George3
- Jimmy Shen4
- Andrew S. Rosen5
- Aakash Ashok Naik6
- nwinner
- Mingjian Wen7
- rdguha19958
- Matthew Kuner9
- Aaron Kaplan10
- Guido Petretto
- Christina Ertural11
- Matt Horton
- Zhuoying Zhu
- Hrushikesh Sahasrabuddhe12
- Jonathan Schmidt
- Ryan Kingsbury5
- Thomas Purcell13
- Orion Cohen14
- Matt McDermott15
- Rhys Goodall16
- Alexander Bonkowski17
- Shehan Parmar18
- lory-w
- hongyi-zhao
- Shawn Wang19
- 1. @virtualatoms
- 2. Radical AI
- 3. Federal Institute for Materials Research and Testing
- 4. Microsoft Quantum
- 5. Princeton University
- 6. Bundesanstalt für Materialforschung und -prüfung
- 7. University of Houston
- 8. Lawrence Berkeley National Laboratory
- 9. University of California, Berkeley
- 10. Berkeley Lab
- 11. https://github.com/BAMresearch
- 12. @hackingmaterials
- 13. University of Arizona
- 14. https://www.radical-ai.com/
- 15. Newfound Materials
- 16. @Radical-AI
- 17. RWTH Aachen University
- 18. GaTech
- 19. lawrence berkeley national laboratory
Description
Bug Fixes 🐛
- switch to CONTCAR read for LOBSTERTaskDoc by @naik-aakash in https://github.com/materialsproject/atomate2/pull/1204
- cover cases where optimizer does additional steps even though step is set to 0 or 1 for writing xyz files by @JaGeo in https://github.com/materialsproject/atomate2/pull/1207
- Remove walrus operator to avoid unassigned vmax by @Jonas-Finkler in https://github.com/materialsproject/atomate2/pull/1203
Enhancements 🛠
- add file output xyz file including final atoms object to ase and forcefield jobs by @JaGeo in https://github.com/materialsproject/atomate2/pull/1206
Documentation 📖
- Add video tutorials to README by @JaGeo in https://github.com/materialsproject/atomate2/pull/1191
- be more concrete for tutorial video names in readme by @JaGeo in https://github.com/materialsproject/atomate2/pull/1192
- Adding download statistics to readme by @JaGeo in https://github.com/materialsproject/atomate2/pull/1209
New Contributors
- @Jonas-Finkler made their first contribution in https://github.com/materialsproject/atomate2/pull/1203
Full Changelog: https://github.com/materialsproject/atomate2/compare/v0.0.20...v0.0.21
[contributors]: <> (CONTRIBUTOR SECTION) [nwinner]: https://github.com/nwinner [jageo]: https://github.com/JaGeo [zhuoying]: https://github.com/Zhuoying [jmmshn]: https://github.com/jmmshn [mkhorton]: https://github.com/mkhorton [QuantumChemist]: https://github.com/QuantumChemist [janosh]: https://github.com/janosh [mjwen]: https://github.com/mjwen [arosen]: https://github.com/Andrew-S-Rosen [rkingsbury]: https://github.com/rkingsbury [naik-aakash]: https://github.com/naik-aakash
Files
materialsproject/atomate2-v0.0.21.zip
Files
(257.7 MB)
| Name | Size | Download all |
|---|---|---|
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md5:e1f4e47bd2ae38f46f1e5de1946ac41a
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257.7 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/materialsproject/atomate2/tree/v0.0.21 (URL)
Software
- Repository URL
- https://github.com/materialsproject/atomate2