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Update Quantum ESPRESSO to 7.4 #125

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Merged
jan-janssen merged 3 commits into from
Oct 21, 2025
Merged

Update Quantum ESPRESSO to 7.4 #125

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1a256f2
Update environment.yml
jan-janssen Jul 4, 2025
236a28c
Add files via upload
jan-janssen Jul 6, 2025
1cccc3a
Follow standard directory structure (#129) (#133)
jan-janssen Oct 21, 2025
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@jan-janssen
jan-janssen authored Jul 6, 2025
commit 236a28c80efc4bf839d6d8ec8a6339ce6486256d
18 changes: 16 additions & 2 deletions example_workflows/quantum_espresso/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd
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Expand Up @@ -73,6 +73,7 @@ datecode 220603
<element type="qes:ekin_functionalType" name="ekin_functional" minOccurs="0" />
<element type="qes:matrixType" name="external_atomic_forces" minOccurs="0" />
<element type="qes:integerMatrixType" name="free_positions" minOccurs="0" />
<element type="qes:twochemType" name="twoch_" minOccurs="0" />
<element type="qes:matrixType" name="starting_atomic_velocities" minOccurs="0" />
<element type="qes:electric_fieldType" name="electric_field" minOccurs="0" />
<element type="qes:atomic_constraintsType" name="atomic_constraints" minOccurs="0" />
Expand Down Expand Up @@ -235,6 +236,7 @@ datecode 220603
<element type="qes:cellType" name="cell"/>
</sequence>
<attribute type="positiveInteger" name="nat" />
<attribute type="positiveInteger" name="num_of_atomic_wfc" />
<attribute type="double" name="alat" use="optional"/>
<attribute type="positiveInteger" name="bravais_index" use="optional"/>
<attribute type="string" name="alternative_axes" use="optional" />
Expand Down Expand Up @@ -908,6 +910,15 @@ datecode 220603
</simpleContent>
</complexType>

<complexType name="twochemType">
<sequence>
<element type="boolean" name="twochem" minOccurs="0"/>
<element type="integer" name="nbnd_cond" minOccurs="0"/>
<element type="double" name="degauss_cond" minOccurs="0"/>
<element type="double" name="nelec_cond" minOccurs="0"/>
</sequence>
</complexType>

<!-- OUTPUT TYPE -->

<complexType name="outputElectricFieldType">
Expand Down Expand Up @@ -997,6 +1008,7 @@ datecode 220603
<sequence>
<element type="qes:scf_convType" name="scf_conv"/>
<element type="qes:opt_convType" name="opt_conv" minOccurs="0"/>
<element type="boolean" name="wf_collected" minOccurs="0"/>
</sequence>
</complexType>
<complexType name="scf_convType">
Expand Down Expand Up @@ -1024,6 +1036,7 @@ datecode 220603
<complexType name="symmetriesType">
<sequence>
<element type="unsignedByte" name="nsym"/>
<element type="unsignedByte" name="colin_mag"/>
<element type="unsignedByte" name="nrot"/>
<element type="unsignedByte" name="space_group"/>
<element type="qes:symmetryType" name="symmetry" maxOccurs="48" minOccurs="1"/>
Expand Down Expand Up @@ -1101,8 +1114,9 @@ datecode 220603
<element type="nonNegativeInteger" name="nbnd_up" minOccurs="0" />
<element type="nonNegativeInteger" name="nbnd_dw" minOccurs="0" />
<element type="double" name="nelec"/>
<element type="double" name="fermi_energy"/>
<element type="integer" name = "num_of_atomic_wfc" minOccurs = "0"/>
<element type="boolean" name = "wf_collected" />
<element type="boolean" name = "wf_collected" minOccurs = "0"/>
<element type="double" name="fermi_energy" minOccurs="0" />
<element type="double" name="highestOccupiedLevel" minOccurs ="0"/>
<element type="double" name="lowestUnoccupiedLevel" minOccurs="0"/>
Expand Down Expand Up @@ -1367,4 +1381,4 @@ datecode 220603
<element type="double" name="left_buffer_v" minOccurs="0"/>
</sequence>
</complexType>
</schema>
</schema>
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