November 5, 2022 Software Open Access

Herbst, Michael F.; Levitt, Antoine; Cancès, Eric

DataCite XML Export

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd">
  <identifier identifierType="DOI">10.5281/zenodo.7294586</identifier>
  <creators>
    <creator>
      <creatorName>Herbst, Michael F.</creatorName>
      <givenName>Michael F.</givenName>
      <familyName>Herbst</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-0378-7921</nameIdentifier>
      <affiliation>RWTH Aachen University</affiliation>
    </creator>
    <creator>
      <creatorName>Levitt, Antoine</creatorName>
      <givenName>Antoine</givenName>
      <familyName>Levitt</familyName>
      <affiliation>Inria Paris</affiliation>
    </creator>
    <creator>
      <creatorName>Cancès, Eric</creatorName>
      <givenName>Eric</givenName>
      <familyName>Cancès</familyName>
      <affiliation>CERMICS, Ecole des Ponts</affiliation>
    </creator>
  </creators>
  <titles>
    <title>DFTK: The Density-functional toolkit</title>
  </titles>
  <publisher>Zenodo</publisher>
  <publicationYear>2022</publicationYear>
  <dates>
    <date dateType="Issued">2022-11-05</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/7294586</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/JuliaMolSim/DFTK.jl/tree/v0.5.14</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3541724</relatedIdentifier>
  </relatedIdentifiers>
  <version>v0.5.14</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">DFTK v0.5.14
&lt;p&gt;&lt;a href="https://github.com/JuliaMolSim/DFTK.jl/compare/v0.5.13...v0.5.14"&gt;Diff since v0.5.13&lt;/a&gt;&lt;/p&gt;
&lt;p&gt;&lt;strong&gt;Merged pull requests:&lt;/strong&gt;&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;Ewald with ForwardDiff and merge (#774) (@epolack)&lt;/li&gt;
&lt;li&gt;add a keyword argument to plot_dos to support user-defined unit (#776) (@kunyuan)&lt;/li&gt;
&lt;li&gt;Warn for slated pymatgen removal (#778) (@mfherbst)&lt;/li&gt;
&lt;/ul&gt;</description>
    <description descriptionType="Other">Cite this paper whenever you use DFTK.</description>
  </descriptions>
</resource>