Adding support for CASTEP #20
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This abstract away details of reading wavefunction. Pave way for CASTEP support.
Only for collinear spin, non-gamma-only calculations. Still missing interfaces for generating the kpoints files. Need to enable it in the commandline interface.
The two primiary functions read_kpoints and write_kpoints dispatches to code-specific functions.
This allows including the test data directly in the repository. Test with 211 supercell of Si instead of 222
Time reversal symmetry can be used to reduce the number of kpoints in the supercell. This because kpoints that are NOT related by time reversal symmetry may have the related K in the supercell related by time reversal. This reduces the number of kpoints sampled in the supercell. Backward compatility should be maintained as the change only affects the number of SC kpoints generated initially. Kpoints in the wavefunction are checked for equivalent taking account of time reversal symmetry, if applicable.
Codecov Report
@@ Coverage Diff @@
## main #20 +/- ##
==========================================
- Coverage 88.63% 88.37% -0.27%
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Files 8 10 +2
Lines 1399 1608 +209
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+ Hits 1240 1421 +181
- Misses 159 187 +28
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This PR brings various improvements, notably: