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58 handling of the restarfile #67

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merged 19 commits into from
Apr 4, 2023

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JPchico
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@JPchico JPchico commented Mar 30, 2023

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.

Jonathan Chico and others added 18 commits March 23, 2023 16:49
…xing an issue in which the parameters variable might not be available in the case of running from a script.
…ted when a restartfil was given.

Fixed an issue in which the remot_symlink_list and  and remote_copy_list would give bad restartfile names
@JPchico JPchico requested review from chrisjsewell and sphuber March 30, 2023 14:26
@JPchico JPchico self-assigned this Mar 30, 2023
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codecov bot commented Mar 30, 2023

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%) ⬆️

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%) ⬆️
aiida_lammps/parsers/lammps/lammps_parser.py 86.66% <96.66%> (+5.00%) ⬆️
aiida_lammps/common/input_generator.py 87.31% <100.00%> (+2.31%) ⬆️
aiida_lammps/common/raw_parsers.py 83.33% <100.00%> (+0.13%) ⬆️
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
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JPchico commented Apr 3, 2023

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

@JPchico JPchico merged commit 004c746 into aiidaplugins:develop Apr 4, 2023
@JPchico JPchico deleted the 58-handling-of-the-restarfile branch April 6, 2023 11:43
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