roncofaber/mdinterface: Release 1.5.0
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Zenodo
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| Format: | Recurso digital |
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Zenodo
2026
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| _version_ | 1866902056877424640 |
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| author | Fabrice Roncoroni |
| author_facet | Fabrice Roncoroni |
| contents | <p>BoxBuilder: fluent API for layered simulation boxes</p> <p>simbox = BoxBuilder(xysize=[15, 15]) simbox.add_slab(gold, nlayers=3) simbox.add_solvent(water, ions=[na, cl], nions=[5, 5], zdim=25, density=1.0) simbox.add_slab(gold, nlayers=3) simbox.build(padding=0.5) simbox.write_lammps("data.lammps")</p> <p>Multi-solvent mixing</p> <p>simbox.add_solvent([water, methanol], ratio=[3, 1], density=0.95, zdim=30)</p> <p>Other</p> <ul> <li>read_lammps_nth_frame() — efficient single-frame dump reader</li> <li>Expanded test suite, updated README</li> </ul> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18931168 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
| record_format | zenodo |
| spellingShingle | roncofaber/mdinterface: Release 1.5.0 Fabrice Roncoroni <p>BoxBuilder: fluent API for layered simulation boxes</p> <p>simbox = BoxBuilder(xysize=[15, 15]) simbox.add_slab(gold, nlayers=3) simbox.add_solvent(water, ions=[na, cl], nions=[5, 5], zdim=25, density=1.0) simbox.add_slab(gold, nlayers=3) simbox.build(padding=0.5) simbox.write_lammps("data.lammps")</p> <p>Multi-solvent mixing</p> <p>simbox.add_solvent([water, methanol], ratio=[3, 1], density=0.95, zdim=30)</p> <p>Other</p> <ul> <li>read_lammps_nth_frame() — efficient single-frame dump reader</li> <li>Expanded test suite, updated README</li> </ul> |
| title | roncofaber/mdinterface: Release 1.5.0 |
| url | https://doi.org/10.5281/zenodo.18931168 |