@@ -305,11 +357,51 @@ class CP2KImplementation(object):
returnresult
else:
logger.debug("Looking for forces in separate force file.")
forces=self.xyzengine.parse(self.parser.get_file_handle("forces"),columns=(-3,-2,-1),comments=("#","ATOMIC","SUM"),separator=r"\ ATOMIC FORCES in \[a\.u\.\]")
forces=self.csvengine.parse(self.parser.get_file_handle("forces"),columns=(-3,-2,-1),comments=("#","ATOMIC","SUM"),separator=r"\ ATOMIC FORCES in \[a\.u\.\]")
ifforcesisNone:
logger.warning("No forces could be found in the XYZ file.")
msg="No force configurations were found when searching an external XYZ force file."
logger.warning(msg)
result.error_message=msg
result.code=ResultCode.fail
returnresult
else:
result.value=forces
returnresult
def_Q_particle_number(self):
"""Return the number of particles in the system.
CP2K output doesn't automatically print the number of atoms. For this
reason this function has to look at the initial configuration and
calculate the number from it. The initial configuration is something