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Merged
merged 2 commits into from
Oct 12, 2023
Merged

Lucas militao #46

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4909fc2
Fixed Multi-Component Hydrogen Bond Propensity outdated README.md.
MilitaoLucas Oct 6, 2023
4e2c2d9
Fixed something I perceive as a bug: the chart file that looks to be …
MilitaoLucas Oct 7, 2023
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2 changes: 2 additions & 0 deletions scripts/multi_component_hydrogen_bond_propensity/ReadMe.md
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Expand Up @@ -42,6 +42,8 @@ optional arguments:
the working directory for the calculation
-c COFORMER_LIBRARY, --coformer_library COFORMER_LIBRARY
the directory of the desired coformer library
-f FAILURE_DIRECTORY, --failure_directory FAILURE_DIRECTORY
The location where the failures file should be generated
```

The default coformer library is the one supplied with your Mercury install
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3 changes: 1 addition & 2 deletions ...lti_component_hydrogen_bond_propensity/multi_component_hydrogen_bond_propensity_report.py
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Expand Up @@ -358,7 +358,6 @@ def main(structure, work_directory, failure_directory, library, csdrefcode):
tdata = get_mc_scores(propensities, crystal.identifier)
json.dump(tdata, file)
mc_dictionary[coformer_name] = get_mc_scores(propensities, crystal.identifier)
print(get_mc_scores(propensities, crystal.identifier))
except RuntimeError:
print("Propensity calculation failure for %s!" % coformer_name)
mc_dictionary[coformer_name] = ["N/A", "N/A", "N/A", "N/A", "N/A", crystal.identifier]
Expand All @@ -367,7 +366,7 @@ def main(structure, work_directory, failure_directory, library, csdrefcode):
# Make sense of the outputs of all the calculations
mc_hbp_screen = sorted(mc_dictionary.items(), key=lambda e: 0 if e[1][0] == 'N/A' else e[1][0], reverse=True)
diagram_file = make_diagram(api_molecule, work_directory)
chart_file = make_mc_chart(mc_hbp_screen, directory, api_molecule)
chart_file = make_mc_chart(mc_hbp_screen, work_directory, api_molecule)
make_mc_report(structure, mc_hbp_screen, work_directory, diagram_file, chart_file)
if failure_directory is not None:
with open(os.path.join(failure_directory, 'failures.txt'), 'w', encoding='utf-8', newline='') as file:
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