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Merge unit tests for Phonopy and Castep interpolation data.
Blocked by #43
Sub issue of https://github.com/pace-neutrons/Pace-Project-Plan/issues/12
pjcon updated
4 years ago
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For surface relaxation and adsorption energy calculations it is common practice to fix a few layers during relaxation. However on aiida-vasp I found one can only control the relaxation of shape, volum…
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After reading into `InterpolationData` from Phonopy, the interpolation doesn't produce the correct frequencies/eigenvectors. Some things to check:
- Check all input units are converted correctly
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Currently reading from Phonopy doesn't produce sensible frequencies when interpolating, this is most likely due to Phonopy's and CASTEP's differing phase conventions. Investigate this.
Sub issue of…
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Running trace analysis on trace_np48_nt1_test.filter3.prv complains about not being able to find trace_np48_nt1_test.pcf and trace_np48_nt1_test.row, i.e.
/fserver/jonathanb/pop/pypop_stuff/pypop/…
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Generate array of valid Phonopy output files representing range of likely data states. Include makefiles to automatically run phonopy to generate these files.
Sub issue of https://github.com/pace-n…
pjcon updated
4 years ago
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Dear libAtoms users and developers
Recently, I am working on the GAP training of the Pt bulk, where VASP serves as the DFT engine and ASE converts data.
As I follow the `virial=stress*volume` in…
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Found when testing for this issue on the [forum](https://forum.mantidproject.org/t/adding-the-same-lines-to-axes-in-a-different-order-affording-incorrect-plots/648)
### Expected behavior
Abins is us…
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Please check these boxes before submitting your issue, thank you!
- [x] aiida-vasp and aiida-core are installed in a virtualenv that is used for nothing else
- [x] if you are installing from the…