nlesc-nano nano-CAT issues

nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.

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issues

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ENH: Validate that the passed solvents exist in the fast-sigma workflow

#82 BvB93 closed 3 years ago
1
BUG: Use regex for identifying the to-be concatenated .csv files

#81 BvB93 closed 3 years ago
1
BUG: Fixed an incorrect number of returned values whenever .compkf generation fails

#80 BvB93 closed 3 years ago
1
BUG: Fixed an issue wherein certain properties were incorrectly ordered in the fast-sigma recipe

#79 BvB93 closed 3 years ago
1
ENH: Add a new recipe for perforiming fast-sigma COSMO-RS calculations

#78 BvB93 closed 3 years ago
1
BUG: Fixed an issue where the `core_atom` key was not properly passed on

#77 BvB93 closed 3 years ago
1
BUG: Fixed an issue where the `core_atom` key was not properly parsed

#76 BvB93 closed 3 years ago
1
ENH: Made the `symbol_y` parameter optional

#75 BvB93 closed 3 years ago
1
ENH: Add the `r_max` parameter to the `dissociate_bulk` recipe

#74 BvB93 closed 3 years ago
1
ENH: Add a recipe for removing `XY` fragments from the bulk of a molecule

#73 BvB93 closed 3 years ago
1
ENH: Add a recipe for dissociating from the bulk

#72 BvB93 closed 3 years ago
1
ENH: Update the default CDFT settings

#71 BvB93 closed 3 years ago
1
MAINT: Raise a `NotImplementedError` when calculating the bulkiness with <2 anchor atoms

#70 BvB93 closed 3 years ago
1
ENH: Allow access to the `h_lim` and `d` parameters in the bulkiness workflow

#69 BvB93 closed 3 years ago
1
MAINT: Relax the PLAMS version requirement

#68 BvB93 closed 3 years ago
1
ENH: Added a recipe for calculating rotational and translational entropies

#67 BvB93 closed 3 years ago
1
Explicitly disable the frozen core approximation when running CDFT

#66 BvB93 closed 3 years ago
2
MAINT: Fix a capitalization issue

#65 BvB93 closed 3 years ago
1
Error computing Pka

#64 felipeZ closed 3 years ago
1
Calculate the pKa when running the COSMO-RS workflow

#63 BvB93 closed 3 years ago
1
TST: Switch from travis to github actions

#62 BvB93 closed 3 years ago
1
ENH: Extract and report the octanol/water partition coefficient (LogP)

#61 BvB93 closed 3 years ago
0
ENH: Extract more properties from the COSMO-RS workflow

#60 BvB93 closed 3 years ago
2
Databasing update: Remove all .csv-related functionality

#59 BvB93 opened 4 years ago
0
Move from travis to GitHub Actions

#58 BvB93 closed 3 years ago
0
Nano-CAT 0.6.1

#57 BvB93 closed 4 years ago
0
Nano-CAT 0.6.0

#56 BvB93 closed 4 years ago
0
Add the CDFT recipe to the main CAT workflows

#55 BvB93 closed 4 years ago
0
Nano-CAT 0.5.4

#54 BvB93 closed 4 years ago
0
Create a function for identifying sub-surface shells

#53 BvB93 closed 4 years ago
0
Nano-CAT 0.5.3

#52 BvB93 closed 4 years ago
0
Nano-CAT 0.5.2

#51 BvB93 closed 4 years ago
0
Create a recipe for calculating conceptual DFT functions

#50 BvB93 closed 4 years ago
1
Expand the bulkiness recipe

#49 BvB93 closed 4 years ago
0
Nano-CAT 0.5.1

#48 BvB93 closed 4 years ago
0
Added the invert_idx parameter

#47 BvB93 closed 4 years ago
0
Updated the get_lig_charge() recipe

#46 BvB93 closed 4 years ago
0
Coordination number workflow

#45 BvB93 closed 4 years ago
1
Added a short recipe for calculating and rescaling ligand charges

#44 BvB93 closed 4 years ago
0
Create a recipe for scaling charges

#43 BvB93 closed 4 years ago
0
Changed the default surface identification function to a convex-hull based approach

#42 BvB93 closed 4 years ago
0
Cleaned up MatchJob

#41 BvB93 closed 4 years ago
0
Add forcefield guessing options

#40 BvB93 opened 4 years ago
0
Changed the default match forcefield-type to `top_all36_cgenff_new`

#39 BvB93 closed 4 years ago
0
Devel

#38 BvB93 closed 4 years ago
0
Devel

#37 BvB93 closed 4 years ago
0
Added a function for identifying surfaces using a convex hull-based approach

#36 BvB93 closed 4 years ago
0
Exposed the max_dist and tolerance keywords

#35 BvB93 closed 4 years ago
0
Documentation updates and fixes

#34 BvB93 closed 4 years ago
0
Nano-CAT 0.5.0

#33 BvB93 closed 4 years ago
0

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