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matador: v0.9.11

Matthew L. Evans


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  <identifier identifierType="DOI">10.5281/zenodo.4896519</identifier>
  <creators>
    <creator>
      <creatorName>Matthew L. Evans</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-1182-9098</nameIdentifier>
      <affiliation>University of Cambridge; UCLouvain</affiliation>
    </creator>
  </creators>
  <titles>
    <title>matador: v0.9.11</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2021</publicationYear>
  <dates>
    <date dateType="Issued">2021-06-03</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/4896519</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/ml-evs/matador/tree/v0.9.11</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3908573</relatedIdentifier>
  </relatedIdentifiers>
  <version>v0.9.11</version>
  <rightsList>
    <rights rightsURI="https://opensource.org/licenses/MIT">MIT License</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;ul&gt;
	&lt;li&gt;Minor change: allow specification of arbitrary strings for CASTEP pseudopotential libraries (#156).&lt;/li&gt;
	&lt;li&gt;Bug fix: standardize_cell script failing to use default symmetry tolerance value (#157).&lt;/li&gt;
	&lt;li&gt;Bug fix: scraping of .cif files with single atoms and no symmetries (#173)&lt;/li&gt;
	&lt;li&gt;Bug fix: scraping of Hubbard U values from .castep files, and associated bugs when performing relaxations with Hubbard U (#180)&lt;/li&gt;
	&lt;li&gt;Dependency updates and Python 3.6 deprecation warning (#158, #181)&lt;/li&gt;
&lt;/ul&gt;</description>
  </descriptions>
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