search

nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
9 stars 8 forks source link

ENH: Add support for periodic ADF calculations with `r_max=inf` #222

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

This PR adds support for periodic ADF calculations with r_max == inf.

Note that, contrary to r_max != inf (https://github.com/nlesc-nano/auto-FOX/pull/220), support herein is not limited to cuboid lattices, e.g. hexagonal lattices are accepted.

Examples

from FOX import MultiMolecule
import numpy as np
import pandas as pd

mol: MultiMolecule = ...
mol.lattice = [
    [9, 1, 1],
    [1, 9, 1],
    [1, 1, 9],
]

adf: pd.DataFrame = mol.init_adf(r_max=np.inf, periodic="xyz")
codecov[bot] commented 3 years ago

Codecov Report

Merging #222 (9831b39) into master (7d467da) will decrease coverage by 1.67%. The diff coverage is 89.36%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #222      +/-   ##
==========================================
- Coverage   76.73%   75.05%   -1.68%     
==========================================
  Files          62       62              
  Lines        6472     6491      +19     
  Branches     1121     1124       +3     
==========================================
- Hits         4966     4872      -94     
- Misses       1217     1292      +75     
- Partials      289      327      +38
Impacted Files Coverage Δ
FOX/functions/adf.py 89.02% <88.23%> (+20.27%) :arrow_up:
FOX/classes/multi_mol.py 75.16% <92.30%> (-0.68%) :arrow_down:
FOX/entry_points.py 24.39% <0.00%> (-23.23%) :arrow_down:
FOX/logger.py 73.13% <0.00%> (-19.41%) :arrow_down:
FOX/armc/armc_pt.py 75.00% <0.00%> (-12.50%) :arrow_down:
FOX/functions/charge_utils.py 75.00% <0.00%> (-11.30%) :arrow_down:
FOX/armc/package_manager.py 65.85% <0.00%> (-10.98%) :arrow_down:
FOX/armc/monte_carlo.py 74.64% <0.00%> (-8.14%) :arrow_down:
FOX/functions/cp2k_utils.py 48.27% <0.00%> (-6.90%) :arrow_down:
FOX/armc/armc.py 84.29% <0.00%> (-3.31%) :arrow_down:
... and 10 more

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 7d467da...9831b39. Read the comment docs.