Closed JPchico closed 1 year ago
Merging #85 (0e872ec) into develop (5f56b29) will decrease coverage by
0.69%
. The diff coverage is81.37%
.
@@ Coverage Diff @@
## develop #85 +/- ##
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- Coverage 85.98% 85.30% -0.69%
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Files 17 19 +2
Lines 1356 1599 +243
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+ Hits 1166 1364 +198
- Misses 190 235 +45
Flag | Coverage Δ | |
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pytests | 85.30% <81.37%> (-0.69%) |
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Files Changed | Coverage Δ | |
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aiida_lammps/workflows/md.py | 72.00% <72.00%> (ø) |
|
aiida_lammps/workflows/relax.py | 85.11% <85.11%> (ø) |
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aiida_lammps/calculations/base.py | 96.62% <100.00%> (ø) |
@chrisjsewell , @sphuber
Here are some basic workchains the user can now use, one basic for relaxation and another one for md runs. I added some basic testing to them and I plan to add documentation in the documentation revamp that I'll do in another PR.
Let me know if you think this is okay, or if there be more changes.
Cheers
looking great cheers
Adding dedicated workflows for structural relaxation via the
minimize
option from lammps and a dedicatedmd
workflow. These should replace what the deprecated calculations did in a more flexible manner. It is still possible to set all kinds of fixes, computes, etc as one would for the base workchain.The underlying base workchain is still controlled via the
parameters
entry port, the difference is that its values are set via dedicated input ports, they are validated to make sure that they make sense in their respective contexts.@chrisjsewell , @sphuber let me know what you think. I still need to add the tests and documentation.