Pull requests: nlesc-nano/nano-CAT
Pull requests list
ENH: Do not optimize the geometry for the fast-bulkiness workflow
enhancement
New feature or request
#103
by BvB93
was merged Jun 8, 2021
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BUG: Fixed an issue wherein the new fast bulkiness workflow could fail for branched systems
bug
Something isn't working
#102
by BvB93
was merged Jun 8, 2021
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ENH: Add the new fast-bulkiness recipe
enhancement
New feature or request
#101
by BvB93
was merged Jun 7, 2021
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ENH: Add a short recipe for sanitizing dataframes in preparation for fast-sigma merges
enhancement
New feature or request
#99
by BvB93
was merged May 31, 2021
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ENH: Added a new helper function for reading fast_sigma .csv files
enhancement
New feature or request
#98
by BvB93
was merged Apr 30, 2021
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MAINT: Check if the pure compound property calculations is succesfull before reading properties
Maintenance
Improvements to pre-existing features
#97
by BvB93
was merged Apr 16, 2021
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MAINT: Check for the existence of the
.kf file before accessing its attributes
#96
by BvB93
was merged Apr 13, 2021
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BUG: Added the previously missing Something isn't working
volumequotient option to the LogP settings
bug
#93
by BvB93
was merged Mar 30, 2021
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MAINT: Check the stdout of
$ASMBIN/prop_prediction for warnings
#92
by BvB93
was merged Mar 30, 2021
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ENH: Compute additional fast-sigma-based properties
enhancement
New feature or request
#91
by BvB93
was merged Mar 30, 2021
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BUG: Fixed an incorrect return-type when restarting
bug
Something isn't working
#90
by BvB93
was merged Mar 23, 2021
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ENH: Speed up the fast-sigma workflow
enhancement
New feature or request
#89
by BvB93
was merged Mar 22, 2021
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ENH: Allow for customization of the PLAMS logger
enhancement
New feature or request
#86
by BvB93
was merged Mar 12, 2021
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MAINT: Fixed an issue wherein dataframes full
nans could not be read
#85
by BvB93
was merged Mar 11, 2021
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ENH: Preserve the order of elements in the returned dataframe
enhancement
New feature or request
#84
by BvB93
was merged Mar 11, 2021
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ENH: Validate that the passed solvents exist in the fast-sigma workflow
enhancement
New feature or request
#82
by BvB93
was merged Mar 10, 2021
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BUG: Use regex for identifying the to-be concatenated .csv files
bug
Something isn't working
#81
by BvB93
was merged Mar 9, 2021
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BUG: Fixed an incorrect number of returned values whenever .compkf generation fails
bug
Something isn't working
#80
by BvB93
was merged Mar 9, 2021
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BUG: Fixed an issue wherein certain properties were incorrectly ordered in the fast-sigma recipe
bug
Something isn't working
#79
by BvB93
was merged Mar 9, 2021
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ENH: Add a new recipe for perforiming fast-sigma COSMO-RS calculations
enhancement
New feature or request
#78
by BvB93
was merged Mar 8, 2021
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ProTip!
What’s not been updated in a month: updated:<2025-11-15.