aiidaplugins / aiida-lammps

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

58 handling of the restarfile #67

Closed JPchico closed 1 year ago

JPchico commented 1 year ago

Addresses #58, it allows the storage if desired of the restartfile.

Takes care of being able to run the calculation either from a restartfile in the db or from a remote folder.

codecov[bot] commented 1 year ago

Codecov Report

Merging #67 (1305372) into develop (2856834) will increase coverage by 0.97%. The diff coverage is 98.29%.

@@             Coverage Diff             @@
##           develop      #67      +/-   ##
===========================================
+ Coverage    90.24%   91.21%   +0.97%     
===========================================
  Files           32       33       +1     
  Lines         2439     2652     +213     
===========================================
+ Hits          2201     2419     +218     
+ Misses         238      233       -5     
Flag Coverage Δ
pytests 91.21% <98.29%> (+0.97%) :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 97.24% <94.64%> (+1.16%) :arrow_up:
aiida_lammps/parsers/lammps/lammps_parser.py 86.66% <96.66%> (+5.00%) :arrow_up:
aiida_lammps/common/input_generator.py 87.31% <100.00%> (+2.31%) :arrow_up:
aiida_lammps/common/raw_parsers.py 83.33% <100.00%> (+0.13%) :arrow_up:
aiida_lammps/fixtures/calculations.py 100.00% <100.00%> (ø)
aiida_lammps/fixtures/inputs.py 100.00% <100.00%> (ø)

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JPchico commented 1 year ago

ping @chrisjsewell do you think you could review this? I would like to have this merged so that i can work in #63 and #56