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qe/cp/traj
angstrom
.cel
Summary
When dpdata read 'qe/cp/traj' with unit angstrom without '.cel' file, it will generate wrong result.
'qe/cp/traj'
dpdata 0.2.6
Steps to Reproduce
Files list without cp.cel
cp.cel
cp.in cp.pos
cp.in
... CELL_PARAMETERS { angstrom } 19.7299995422 0.0000000000 0.0000000000 0.0000000000 19.7299995422 0.0000000000 0.0000000000 0.0000000000 19.7299995422 ...
command
dp_sys = dpdata.System( file_name = 'cp', fmt = 'qe/cp/traj', ) print(dp_sys['cells'][0])
output
[[10.44066613 0. 0. ] [ 0. 10.44066613 0. ] [ 0. 0. 10.44066613]]
When I add cp.cel file in filelist, then the output was right
cp.in cp.pos cp.cel
[[19.72999963 0. 0. ] [ 0. 19.72999963 0. ] [ 0. 0. 19.72999963]]
Further Information, Files, and Links
The text was updated successfully, but these errors were encountered:
fix Read qe/cp/traj with unit angstrom without .cel file (deepmodelin…
efc3813
…g#296)
Successfully merging a pull request may close this issue.
Summary
When dpdata read
'qe/cp/traj'
with unitangstrom
without '.cel' file, it will generate wrong result.dpdata 0.2.6
Steps to Reproduce
Files list without
cp.cel
cp.in
command
output
When I add
cp.cel
file in filelist, then the output was rightFurther Information, Files, and Links
The text was updated successfully, but these errors were encountered: