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pyscal: A python module for structural analysis of atomic environments

Sarath Menon; Grisell Díaz Leines; Jutta Rogal


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  <identifier identifierType="DOI">10.5281/zenodo.3522377</identifier>
  <creators>
    <creator>
      <creatorName>Sarath Menon</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6776-1213</nameIdentifier>
      <affiliation>Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum</affiliation>
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    <creator>
      <creatorName>Grisell Díaz Leines</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-3048-5315</nameIdentifier>
      <affiliation>Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum</affiliation>
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    <creator>
      <creatorName>Jutta Rogal</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-6268-380X</nameIdentifier>
      <affiliation>Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum</affiliation>
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  <titles>
    <title>pyscal: A python module for structural analysis of atomic environments</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2019</publicationYear>
  <subjects>
    <subject>steinhardt</subject>
    <subject>bond-order-parameters</subject>
    <subject>molecular-dynamics</subject>
    <subject>lammps</subject>
    <subject>local-atomic-environment</subject>
    <subject>solid-state-physics</subject>
    <subject>order-parameters</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2019-10-29</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3522377</alternateIdentifier>
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  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="HasPart" resourceTypeGeneral="Text">https://joss.theoj.org/papers/10.21105/joss.01824</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsDerivedFrom" resourceTypeGeneral="Software">https://github.com/srmnitc/pyscal</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsDocumentedBy" resourceTypeGeneral="Text">https://pyscal.com</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3522376</relatedIdentifier>
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  <version>2.0.1</version>
  <rightsList>
    <rights rightsURI="http://www.opensource.org/licenses/GPL-3.0">GNU General Public License v3.0 or later</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
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  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;Python library written in C++ for calculation of local atomic structural environment&lt;/p&gt;</description>
  </descriptions>
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