Fix band path when discontinuities are present #199
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when there are discontinuities. Also, supporting more than one-letter symbols for high-symmetry kpoints. Also creating a new file with a mapping of the points with their labels. Might not be fully tested yet.
Also, renamed it to seedname_band.labelinfo.dat
Codecov Report
@@ Coverage Diff @@
## develop #199 +/- ##
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+ Coverage 60.35% 60.47% +0.12%
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Files 29 29
Lines 16586 16629 +43
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+ Hits 10010 10057 +47
+ Misses 6576 6572 -4
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jryates
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Sep 1, 2018
manxkim
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Jan 10, 2021
…kpath Fix band path when discontinuities are present
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This PR fixes #195.
It generates a path that now includes also both points if there is a path discontinuity.
Path length (x axis) also now fixes a (very small) discrepancy that was present in the previous version (typically not even visible graphically, but important when e.g. comparing band structures).
Moreover, it generates a new file
seedname_band.labelinfo.datwith information on where the high-symmetry points were located.A test and documentation of the new input file are provided.