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nlesc-nano
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nano-CAT
A collection of tools for the analysis of nanocrystals.
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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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