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aiidaplugins / aiida-lammps

LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
22 stars 14 forks source link

`BaseLammpsCalculation`: Add the optional `settings` input #64

Closed sphuber closed 1 year ago

sphuber commented 1 year ago

For now it supports the key additional_cmdline_params, which takes a list of strings that when specified is appended to the cmdline_params that are set on the CodeInfo. This is useful if LAMMPS needs to be invoked with custom parameters.

codecov[bot] commented 1 year ago

Codecov Report

Merging #64 (1ec6272) into develop (ed59902) will increase coverage by 0.01%. The diff coverage is 92.85%.

@@             Coverage Diff             @@
##           develop      #64      +/-   ##
===========================================
+ Coverage    90.23%   90.24%   +0.01%     
===========================================
  Files           32       32              
  Lines         2426     2439      +13     
===========================================
+ Hits          2189     2201      +12     
- Misses         237      238       +1
Flag Coverage Δ
pytests 90.24% <92.85%> (+0.01%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
aiida_lammps/calculations/lammps/base.py 96.07% <92.85%> (-0.56%) :arrow_down:

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