From 8f677aa3d533efbdfcf77dd6955ccf01f9fb3931 Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Sun, 6 Jul 2025 19:59:51 +0200
Subject: [PATCH 1/2] Update environment.yml

---
 environment.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index 0d24e16..2ed2ede 100644
--- a/environment.yml
+++ b/environment.yml
@@ -8,5 +8,5 @@ dependencies:
 - matplotlib=3.10.1
 - xmlschema=3.4.3
 - optimade=1.2.3
-- qe=7.2
+- qe=7.4
 - qe-tools=2.0.0

From 1f650152b94c87f52c879bf8641f3284122964ec Mon Sep 17 00:00:00 2001
From: Jan Janssen <jan-janssen@users.noreply.github.com>
Date: Sun, 6 Jul 2025 20:00:14 +0200
Subject: [PATCH 2/2] Add files via upload

---
 .../src/qe_xml_parser/schemas/qes_230310.xsd   | 18 ++++++++++++++++--
 1 file changed, 16 insertions(+), 2 deletions(-)

diff --git a/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd b/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd
index 43d036a..2394151 100644
--- a/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd
+++ b/qe_xml_parser/src/qe_xml_parser/schemas/qes_230310.xsd
@@ -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" />
@@ -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" />
@@ -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">
@@ -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">
@@ -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"/>
@@ -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"/>
@@ -1367,4 +1381,4 @@ datecode 220603
       <element type="double"  name="left_buffer_v"  minOccurs="0"/>
     </sequence>
   </complexType>
-</schema>
\ No newline at end of file
+</schema>