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Pull requests: pyiron/atomistics

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Pull requests list

Melting: Edit bisection algorithm related files
#638 opened Mar 15, 2026 by prabhath-c Loading…
2
Melting: Edit structure related functions
#637 opened Mar 15, 2026 by prabhath-c Loading…
2
Melting: Edit CNA descriptor functions
#636 opened Mar 15, 2026 by prabhath-c Loading…
3
Melting: Stacked pull request
#635 opened Mar 15, 2026 by prabhath-c • Draft
5
Update pandas to 3.0.0
#619 opened Jan 25, 2026 by jan-janssen • Draft
11
Extension of the melting workflow
#612 opened Jan 16, 2026 by jan-janssen • Draft
8
Workflow to estimate melting point with LAMMPS
#610 opened Jan 9, 2026 by jan-janssen • Draft
17
LAMMPS: Add option to couple xyz for npt
#609 opened Jan 9, 2026 by jan-janssen Loading…
2
LAMMPS: Allow user to change the velocity rescaling - default remains 2
#608 opened Jan 9, 2026 by jan-janssen Loading…
4
LAMMPS: Add vmax option for structure optimization
#607 opened Jan 9, 2026 by jan-janssen Loading…
8
Bump numpy to 2.4.3, ase to 3.28.0, scipy to 1.17.1 and structuretoolkit to 0.0.41 dependencies Pull requests that update a dependency file python Pull requests that update python code
#605 opened Jan 5, 2026 by dependabot bot Loading…
5
Thermal Expansion: Store changes in cell dimensions
#583 opened Nov 4, 2025 by jan-janssen • Draft
2
Use semantikon annotation for units in a random number of functions
#467 opened May 6, 2025 by samwaseda • Draft
6
Calculate thermal conductivity with phono3py
#450 opened Mar 27, 2025 by jan-janssen • Draft
3
ASE: Update defaults for langevin
#206 opened Feb 7, 2024 by jan-janssen • Draft
Test matgl with LAMMPS
#203 opened Jan 30, 2024 by jan-janssen • Draft
4
Simple output interface format_black Launch the pyiron/actions black formatting routine
#190 opened Jan 9, 2024 by jan-janssen • Draft
1
Replace dataclass by abstract class
#176 opened Jan 5, 2024 by jan-janssen • Draft
8
Define specs
#173 opened Jan 5, 2024 by jan-janssen • Draft
8
Extend range in Hessian Test
#146 opened Dec 17, 2023 by jan-janssen • Draft
3
Add interface for cp2k
#20 opened Sep 8, 2023 by jan-janssen • Draft
5
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