prepqm bug: conversion of underscores to dashes
When using prepqm with a template, all of the underscores in the cpmd template.inp are being replaced by dashes. I especially experienced this when using CP_GROUPS in the &CPMD section or when specifying the &DFT section like this:
&DFT
XC_DRIVER
FUNCTIONAL GGA_XC_BLYP
&END
so CP_GROUPS in the template becomes CP-GROUPS in the output.inp file. XC_DRIVER becomes XC-DRIVER and so on.
my current workaround is to run sed for every word containing an underscore after prepqm like this:
sed -i 's/CP-GROUPS/CP_GROUPS/' cpmd.inp
Edited by Christian Bergeest