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[WIP] Better input set generator and sets for io.lammps #4368

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[WIP] Better input set generator and sets for io.lammps #4368

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fecef55
fixed atom_style issue when converting from structure
vir-k01 Oct 31, 2024
159be72
BaseLammpsGenerator can def benefit from taking both raw strings and …
vir-k01 Dec 3, 2024
b6edc3d
Merge pull request #1 from materialsproject/master
vir-k01 Dec 3, 2024
cfac0bf
Need this to have a general way to write out FF (and other non-standa…
vir-k01 Dec 10, 2024
fd0cc72
Merge pull request #2 from materialsproject/master
vir-k01 Jan 6, 2025
410d4b4
Added new base lammps generator
vir-k01 Jan 8, 2025
37c387f
fixed atom_style issue when converting from structure
vir-k01 Oct 31, 2024
f736361
BaseLammpsGenerator can def benefit from taking both raw strings and …
vir-k01 Dec 3, 2024
fc0bb82
Need this to have a general way to write out FF (and other non-standa…
vir-k01 Dec 10, 2024
5d71ba2
Added new base lammps generator
vir-k01 Jan 8, 2025
74a2ce5
Add LammpsSettings to check convenience input
esoteric-ephemera Jan 8, 2025
c1f2ed6
Merge branch 'lammps_sets' of github.com:vir-k01/pymatgen into lammps…
vir-k01 Jan 8, 2025
608e889
Revert "Merge branch 'lammps_sets' of github.com:vir-k01/pymatgen int…
vir-k01 Jan 8, 2025
363fee6
Fixed commit merge issues
vir-k01 Jan 8, 2025
3f2d0b1
Removed LammpsInputSettings class, moved to convience LammpsSettings …
vir-k01 Jan 9, 2025
f88cc2d
Updated docstring for LammpsInput
vir-k01 Jan 9, 2025
edcfe39
Redid BaseLammpsGenerator
vir-k01 Apr 18, 2025
0ab2389
Merge remote-tracking branch 'upstream/master' into lammps_sets_templ…
vir-k01 Apr 19, 2025
d1dd967
Made input set validation far more general, updated minimize template
vir-k01 Apr 19, 2025
be77b06
removed debugging print statements
vir-k01 Apr 19, 2025
aa32a30
pre-commit auto-fixes
pre-commit-ci[bot] Apr 19, 2025
75b0637
Merge remote-tracking branch 'upstream/master' into lammps_sets_templ…
esoteric-ephemera Apr 21, 2025
f8f33b4
precommit / sync head
esoteric-ephemera Apr 21, 2025
3e2a5a0
Account for species specified through the FF dict
vir-k01 Apr 21, 2025
192dcb0
bug fix in latest commit
vir-k01 Apr 22, 2025
d8a5ae5
fix bug in specifying fixes
vir-k01 Apr 22, 2025
43647bf
Add thermostating options when using berendsen barostats
vir-k01 Apr 22, 2025
b4eb27c
added langevin barostat, fixed barostat init
vir-k01 Apr 22, 2025
da8f9bc
Fixed warnings, better default handling
vir-k01 Apr 29, 2025
bc9a36e
e Use ### for filtering out flags, cleaned out base settings loop
vir-k01 Apr 29, 2025
95bed24
possible bug in conditional if recontructing LammpsData from a serial…
vir-k01 May 6, 2025
3a2c21a
bug fix in setting read_restart command, changed input data to input.…
vir-k01 May 6, 2025
240a604
Merge remote-tracking branch 'remotes/upstream/master' into lammps_se…
vir-k01 Jun 26, 2025
95a3b4c
Added convinience method for LammpsData.from_molecule
vir-k01 Jun 26, 2025
44f37cb
added basic support for molecules, plus inputs tailored to molecules
vir-k01 Jun 26, 2025
c97762c
Merge pull request #4 from materialsproject/master
vir-k01 Jul 30, 2025
158f9ad
Merge pull request #5 from materialsproject/master
vir-k01 Sep 17, 2025
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4 changes: 2 additions & 2 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ ci:

repos:
- repo: https://github.com/astral-sh/ruff-pre-commit
rev: v0.11.4
rev: v0.11.6
hooks:
- id: ruff
args: [--fix, --unsafe-fixes]
Expand Down Expand Up @@ -65,6 +65,6 @@ repos:
args: [--drop-empty-cells, --keep-output]

- repo: https://github.com/RobertCraigie/pyright-python
rev: v1.1.398
rev: v1.1.399
hooks:
- id: pyright
1 change: 1 addition & 0 deletions docs/pymatgen.md
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