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RDS: fix issue when stoich has only one molecule #582

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merged 1 commit into from
Mar 17, 2020

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mattwelborn
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Description

This PR fixes an issue with RDS.get_molecules that arises when requesting a string subset corresponding to a record with only one molecule in a particular stoichiometry -- this issue can arise for conformer datasets. Resovles MolSSI/QCArchiveWebapps#59.

Changelog description

Fixes an issue with RDS.get_molecules that could arise for conformer datasets.

Status

  • Code base linted
  • Ready to go

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codecov bot commented Mar 17, 2020

Codecov Report

Merging #582 into master will increase coverage by 10.17%.
The diff coverage is 75.00%.

@dgasmith dgasmith merged commit 331f91c into MolSSI:master Mar 17, 2020
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2 participants