[WIP] Add I/O interface with Metalwalls #3193
Draft
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This is the same PR but without dirty commit from other branch. The input classes are mostly finished.
runtime.inpt
fileStructure
to metalwallsdata.inpt
formatDetailed implementation
Input
Top level parameter keywords
Top level block keywords
thermostat
barostat
velocity
species
molecules
electrodes
dipoles_and_electrodes
interactions
external_field
plumed
output
Data
Output
None
Checklist
ruff
.mypy
.duecredit
@due.dcite
decorators to reference relevant papers by DOI (example)