PwParser: add smearing_type and smearing from new XML output
#445
Conversation
sphuber
force-pushed
the
fix_415_pw_parser_smearing_type
branch
4 times, most recently
from
87fb1c6
to
ef43055
Compare
| xml_data['degauss'] = smearing_xml['@degauss'] | ||
| xml_data['smearing_type'] = smearing_xml['$'] |
There was a problem hiding this comment.
I guess this is one of the first cases where we are really changing the behaviour w.r.t. the old parser, right?
-
Can we add already now a list of things that changed between version 2 and 3 (or even more precisely, that depend on how QE was compiled)? Possibly the list is already there, we should then just add also this
-
I don't see any unit conversion - normally, in the parsed output, we try to use consistently
eVfor energy
There was a problem hiding this comment.
I have started a list in issue #384 . The units are not converted because it is not clear what they are. I sent an email for this to Delugas and put you in CC. The docs and file itself say it should be Hartree, but it is clearly Rydberg.
There was a problem hiding this comment.
Ok, let's add this to the issue, and let's wait for the units (or add conversion from Rydberg since that's what they are and if they fix this, this will be only for future versions)
There was a problem hiding this comment.
I performed a calculation for 6.4, 6.4.1 and 6.5 and only 6.5 has the correct units. So for now I have just added the correct unit conversion in the parser. Everything 6.5 and above is assumed Hartree, for all version below I assume it is Rydberg. So @giovannipizzi this should be ready for review
sphuber
force-pushed
the
fix_415_pw_parser_smearing_type
branch
6 times, most recently
from
477d079
to
cb3bf01
Compare
sphuber
force-pushed
the
fix_415_pw_parser_smearing_type
branch
from
cb3bf01
to
dac35e4
Compare
These keys were not yet being parsed from the output file with the new XML schema. In addition, if an exception is thrown by the raw XML or stdout parser, it is now caught and added as a critical warning. Finally the test input generator for `PwParser` is simplified and only a single generator is used for both scf and relax tests. Note that the units of the `degauss` depends on the version of the XML output. It should always be in Hartree, but up until 6.5, it was erroneously being written in Rydberg.
sphuber
force-pushed
the
fix_415_pw_parser_smearing_type
branch
from
dac35e4
to
0012a1f
Compare
Fixes #415
These keys were not yet being parsed from the output file with the new
XML schema. In addition, if an exception is thrown by the raw XML or
stdout parser, it is now caught and added as a critical warning. Finally
the test input generator for
PwParseris simplified and only a singlegenerator is used for both scf and relax tests.