March 22, 2023 Software Open Access

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

DataCite XML Export

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  <identifier identifierType="DOI">10.5281/zenodo.7759919</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>2023</publicationYear>
  <dates>
    <date dateType="Issued">2023-03-22</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/7759919</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsSupplementTo">https://github.com/JuliaMolSim/DFTK.jl/tree/v0.6.5</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3541724</relatedIdentifier>
  </relatedIdentifiers>
  <version>v0.6.5</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 v0.6.5
&lt;p&gt;&lt;a href="https://github.com/JuliaMolSim/DFTK.jl/compare/v0.6.4...v0.6.5"&gt;Diff since v0.6.4&lt;/a&gt;&lt;/p&gt;
&lt;p&gt;&lt;strong&gt;Closed issues:&lt;/strong&gt;&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;Support ARM / aarch64 / "Apple silicon" M-series processors  (#820)&lt;/li&gt;
&lt;li&gt;Julia Nightly tests failing (#826)&lt;/li&gt;
&lt;li&gt;Usage Support: Adding DFTK.jl to Matsci Discourse Community (#833)&lt;/li&gt;
&lt;/ul&gt;
&lt;p&gt;&lt;strong&gt;Merged pull requests:&lt;/strong&gt;&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;Non-linear core correction and pseudopotential density guess (#766) (@azadoks)&lt;/li&gt;
&lt;li&gt;Fixing some documentation layouts &amp;amp; duplicate (#815) (@epolack)&lt;/li&gt;
&lt;li&gt;Model update constructor (#816) (@mfherbst)&lt;/li&gt;
&lt;li&gt;MPI Allreduce fallbacks for aarch64 support (#821) (@azadoks)&lt;/li&gt;
&lt;li&gt;Fix fast test execution (#827) (@epolack)&lt;/li&gt;
&lt;li&gt;Fix Hamiltonian application for nonstandard models (#829) (@antoine-levitt)&lt;/li&gt;
&lt;li&gt;Bump actions/checkout from 2 to 3 (#830) (@dependabot[bot])&lt;/li&gt;
&lt;li&gt;Bump codecov/codecov-action from 2 to 3 (#831) (@dependabot[bot])&lt;/li&gt;
&lt;li&gt;Fixing documentation links (#832) (@epolack)&lt;/li&gt;
&lt;li&gt;Update introductory resources and publications (#834) (@mfherbst)&lt;/li&gt;
&lt;/ul&gt;</description>
    <description descriptionType="Other">Cite this paper whenever you use DFTK.</description>
  </descriptions>
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