Closed BvB93 closed 3 years ago
Merging #78 (43ed1bd) into master (dab89ae) will increase coverage by
0.13%
. The diff coverage is41.02%
.
@@ Coverage Diff @@
## master #78 +/- ##
==========================================
+ Coverage 36.88% 37.01% +0.13%
==========================================
Files 32 33 +1
Lines 2245 2426 +181
==========================================
+ Hits 828 898 +70
- Misses 1417 1528 +111
Impacted Files | Coverage Δ | |
---|---|---|
nanoCAT/__init__.py | 100.00% <ø> (ø) |
|
nanoCAT/asa/asa.py | 0.00% <0.00%> (ø) |
|
nanoCAT/asa/md_asa.py | 0.00% <0.00%> (ø) |
|
nanoCAT/ff/match_job.py | 30.55% <ø> (-0.64%) |
:arrow_down: |
nanoCAT/ligand_solvation.py | 0.00% <0.00%> (ø) |
|
nanoCAT/qd_opt_ff.py | 20.58% <ø> (ø) |
|
nanoCAT/recipes/dissociation.py | 84.78% <ø> (ø) |
|
nanoCAT/recipes/mark_surface.py | 96.22% <ø> (-0.07%) |
:arrow_down: |
nanoCAT/recipes/fast_sigma.py | 39.13% <39.13%> (ø) |
|
nanoCAT/bde/bde_workflow.py | 15.38% <100.00%> (ø) |
|
... and 7 more |
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Add the new
nanoCAT.recipes.run_fast_sigma
recipe for performing (fast-sigma) COSMO-RS property calculations on the passed SMILES and solvents. The output is exported to thecosmo-rs.csv
file.Includes the following 5 properties:
Jobs are performed in parallel, with chunks of a given size being distributed to a user-specified number of processes and subsequently cached. After all COSMO-RS calculations have been performed, the temporary .csv files are concatenated into
cosmo-rs.csv
.Examples