Nexus: Add unit tests and example for qdens-radial tool #3676
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mcbennet
changed the title
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Currently, |
jtkrogel
requested changes
Dec 20, 2021
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@mcbennet In the style of the other Nexus tests, this one should check for existence of spglib via |
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Thank you @jtkrogel . The check for Spglib is now implemented |
ye-luo
requested changes
Dec 21, 2021
nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.err
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nexus/tests/unit/test_qdens_radial_files/diamond_twist/dmc/dmc.avg.s001.SpinDensity_u-d.xsf
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ye-luo
approved these changes
Dec 22, 2021
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Test this please |
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Proposed changes
The following PR adds units tests for
qdens-radialand provides an example of how the tool is used insidenexus/examples/qmcpack/rsqmc_misc/diamond_radial_density. This should satisfy #3590What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
QMCPACK Workshop 2021 Virtual Box
Checklist
Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.