Update for qe v7.2 #444
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Update for qe v7.2 #444
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From QE v7.2, pw.x prints each contributions to forces acting on atoms (i.e. non-local, ionic, local, core correction, etc...), right after original 'Forces acting on atoms' without blank line. Thus, it make 'list index out of range' error, from ret.append(...) in get_force. This changes make length of list blk in get_forces same as total number of atoms, avoiding out of range error. Signed-off-by: pee8379 <pee8379@users.noreply.github.com>
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## master #444 +/- ##
=======================================
Coverage 82.51% 82.51%
=======================================
Files 68 68
Lines 6198 6199 +1
=======================================
+ Hits 5114 5115 +1
Misses 1084 1084
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wanghan-iapcm
approved these changes
Apr 3, 2023
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From QE v7.2, pw.x prints each contributions to forces acting on atoms (i.e. non-local, ionic, local, core correction, etc...), right after original 'Forces acting on atoms' without blank line. Thus, it make 'list index out of range' error, from ret.append(...) in get_force.
This changes make length of list blk in get_forces same as total number of atoms, avoiding out of range error.