Bug in copying and reading qe and yambo inputs

yambo-code / yambopy

Python scripts to manage and postprocess quantum espresso and yambo calculation.

Other

13 stars 16 forks source link

Bug in copying and reading qe and yambo inputs #12

Open palful opened 4 years ago

palful commented 4 years ago

When copying a YamboIn instance using copy.deecopy, sometimes commented arguments and variables in the original input become uncommented in the copied one.

palful commented 3 years ago

Commented variables are sometimes uncommented also when loading an existing input via YamboIn.from_file
Comments (starting with !) in quantum espresso inputs also sometimes cause errors when loading via PwIn.from_file.

palful commented 3 years ago

Some runlevels in a previously written yambo input are not stored when the file is read via YamboIn.from_file. (Example: runlevel ph_el_corr in a yambo_phcalculation)

palful commented 8 months ago

Importing Issue yambo-code/yambopy-devel#9 which is related:

There is a bug related to the parsing of the input generated from runlevels. Depending on the order the runlevels are called, yambopy might write out a yambo input file with some wrong variables.

Tested in the yambo exciton-phonon branch.