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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
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MAINT: Write the super-/sub-iteration after updating all other datasets #231

Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

The changes introduced herein should reduce any .hdf5-corruption-related issues that might be caused by forcefully terminating ARMC in the middle of a write operation.

The problem is resolved via the following two countermeasures:

codecov[bot] commented 3 years ago

Codecov Report

Merging #231 (b2fd09b) into master (481b243) will decrease coverage by 0.22%. The diff coverage is 78.12%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #231      +/-   ##
==========================================
- Coverage   76.62%   76.40%   -0.23%     
==========================================
  Files          64       64              
  Lines        6627     6637      +10     
  Branches     1158     1160       +2     
==========================================
- Hits         5078     5071       -7     
- Misses       1247     1259      +12     
- Partials      302      307       +5
Impacted Files Coverage Δ
FOX/recipes/param.py 72.16% <ø> (-0.29%) :arrow_down:
FOX/io/hdf5_utils.py 80.05% <78.12%> (+0.36%) :arrow_up:
FOX/functions/charge_utils.py 79.03% <0.00%> (-7.26%) :arrow_down:
FOX/armc/armc.py 84.40% <0.00%> (-1.20%) :arrow_down:
FOX/armc/monte_carlo.py 77.77% <0.00%> (-0.93%) :arrow_down:
FOX/armc/param_mapping.py 81.93% <0.00%> (-0.89%) :arrow_down:

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