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Pull requests: pyiron/atomistics

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Pull requests list

Generalize melting point estimation to support arbitrary structures
#668 opened May 18, 2026 by prabhath-c Contributor • Draft
17
Melting: Add calculation notebook using Mishin pot
#657 opened May 10, 2026 by prabhath-c Contributor Loading…
3
Bump lxml from 6.0.2 to 6.0.4 dependencies Pull requests that update a dependency file python Pull requests that update python code
#650 opened Apr 13, 2026 by dependabot Bot • Draft
2
Melting: Edit bisection algorithm related files
#638 opened Mar 15, 2026 by prabhath-c Contributor Loading…
2
Melting: Edit structure related functions
#637 opened Mar 15, 2026 by prabhath-c Contributor Loading…
2
Melting: Edit CNA descriptor functions
#636 opened Mar 15, 2026 by prabhath-c Contributor Loading…
3
Melting: Stacked pull request
#635 opened Mar 15, 2026 by prabhath-c Contributor • Draft
5
Update pandas to 3.0.2
#619 opened Jan 25, 2026 by jan-janssen Member • Draft
11
Thermal Expansion: Store changes in cell dimensions
#583 opened Nov 4, 2025 by jan-janssen Member • Draft
2
Use semantikon annotation for units in a random number of functions
#467 opened May 6, 2025 by samwaseda Member • Draft
6
Calculate thermal conductivity with phono3py
#450 opened Mar 27, 2025 by jan-janssen Member • Draft
3
ASE: Update defaults for langevin
#206 opened Feb 7, 2024 by jan-janssen Member • Draft
Test matgl with LAMMPS
#203 opened Jan 30, 2024 by jan-janssen Member • Draft
4
Simple output interface format_black Launch the pyiron/actions black formatting routine
#190 opened Jan 9, 2024 by jan-janssen Member • Draft
1
Replace dataclass by abstract class
#176 opened Jan 5, 2024 by jan-janssen Member • Draft
8
Define specs
#173 opened Jan 5, 2024 by jan-janssen Member • Draft
8
Extend range in Hessian Test
#146 opened Dec 17, 2023 by jan-janssen Member • Draft
3
Add interface for cp2k
#20 opened Sep 8, 2023 by jan-janssen Member • Draft
5
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