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fixed the issues
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QuantumChemist committed Jun 30, 2024
1 parent 941fa89 commit a63a324
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Showing 5 changed files with 968 additions and 90 deletions.
4 changes: 4 additions & 0 deletions .gitignore
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Expand Up @@ -6,6 +6,9 @@ __pycache__/
# C extensions
*.so

#jobflow tmp output dirs
job*/

# Distribution / packaging
.Python
build/
Expand All @@ -25,6 +28,7 @@ share/python-wheels/
.installed.cfg
*.egg
MANIFEST
.idea

# PyInstaller
# Usually these files are written by a python script from a template
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2 changes: 1 addition & 1 deletion adis_tools/parsers.py
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Expand Up @@ -12,7 +12,7 @@
def parse_pw(xml_file):
"""Parse a Quantum Espresso XML output file."""

xml_dict = XMLSchema(files(schemas) / 'qes_230310.xsd').to_dict(xml_file)
xml_dict = XMLSchema(str(files(schemas) / 'qes_230310.xsd')).to_dict(xml_file)

parsed_results = {}

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6 changes: 3 additions & 3 deletions adis_tools/schemas/qes_230310.xsd
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Expand Up @@ -22,7 +22,7 @@ datecode 220603
<element type="qes:outputType" name="output" minOccurs="0" />
<element type="qes:cpstatusType" name="STATUS" minOccurs="0"/>
<element type="qes:cptimestepsType" name="TIMESTEPS" minOccurs="0"/>
<element type="qes:statusType" name="exit_status" minOccurs="0" maxOccurs="1"/>
<element type="qes:statusType" name="status" minOccurs="0" maxOccurs="1"/>
<choice minOccurs="1">
<element type="nonNegativeInteger" name="cputime" minOccurs="0"/>
<element type="qes:timingType" name="timing_info" minOccurs="0"/>
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<element type="double" name="press_conv_thr" default="5e-1"/>
<element type="qes:lowhighType" name="verbosity" default="low"/>
<element type="positiveInteger" name="print_every"/>
<element type="boolean" name="fcp"/>
<element type="boolean" name="rism"/>
<!-- <element type="boolean" name="fcp" default="false"/>
<element type="boolean" name="rism"/> -->
</sequence>
</complexType>
<!-- COMMON TYPES -->
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800 changes: 799 additions & 1 deletion aiida.ipynb

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