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nlesc-nano/nano-CAT
Errors with fast_sigma recipes

I m trying to run the fast_sigma recipe according to the small example provided in the documentation: https://cat.readthedocs.io/en/latest/12_11_recipes.html In [1]: import os In [2]: import pandas as ...
  • juliette1996
  • Opened 
    on Nov 13, 2023
  • #130

nlesc-nano/nano-CAT
ENH: Allow computing the bulkiness for multiple lattice spacing values

enhancement
  • BvB93
  • Opened 
    on Jan 25, 2022
  • #115

nlesc-nano/nano-CAT
ENH: Add a recipe for dissociating from the bulk

Expand the surface_dissociation recipe with one for dissociation from the bulk.
enhancement
  • BvB93
  • 1
  • Opened 
    on Feb 2, 2021
  • #72

nlesc-nano/nano-CAT
Error computing Pka

When running the following CAT input: path: . input_cores: - Cd68Se55.xyz: guess_bonds: False input_ligands: - O=C(O)Cc1ccccc1 optional: ligand: cosmo-rs: True ...
bug
  • felipeZ
  • 1
  • Opened 
    on Oct 27, 2020
  • #64

nlesc-nano/nano-CAT
ENH: Extract more properties from the COSMO-RS workflow

- [x] Partition coefficients (LogP) (https://github.com/nlesc-nano/nano-CAT/pull/61) - [X] Activity coefficients solvent and solute - [X] solvation Gibbs free energy - [x] pKa values (https://github.com/nlesc-nano/nano-CAT/pull/63) ...
enhancement
  • BvB93
  • 2
  • Opened 
    on Oct 26, 2020
  • #60

nlesc-nano/nano-CAT
Move from travis to GitHub Actions

See https://github.com/nlesc-nano/CAT/issues/122.
Tests
  • BvB93
  • Opened 
    on Jun 3, 2020
  • #58

nlesc-nano/nano-CAT
Add the CDFT recipe to the main CAT workflows

Continuation of https://github.com/nlesc-nano/nano-CAT/issues/50.
enhancement
  • BvB93
  • Opened 
    on May 29, 2020
  • #55

nlesc-nano/nano-CAT
Create a function for identifying sub-surface shells

Currently the CAT.recipes.replace_surface can be used for identifying (subsets of) surface atoms. Add an option to operate on subsurface shells, rather than the surface. Proposed implementation: - ...
enhancement
  • BvB93
  • Opened 
    on May 28, 2020
  • #53

nlesc-nano/nano-CAT
Create a recipe for calculating conceptual DFT functions

enhancement
  • BvB93
  • 1
  • Opened 
    on May 27, 2020
  • #50

nlesc-nano/nano-CAT
Expand the bulkiness recipe

Expand the bulkiness recipe with the following features: - Add on option for setting diameter to None. - Add functions for post-process filtering. - Add an option to filter molecules based on the ...
enhancement
  • BvB93
  • Opened 
    on May 27, 2020
  • #49
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