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ladinesaladinesa
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Add abinit test
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‎src/nomad_simulation_parsers/parsers/abinit/parser.py‎

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from nomad.parsing.file_parser import ArchiveWriter
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from nomad.parsing.file_parser.mapping_parser import MetainfoParser, TextParser
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from nomad.parsing.parser import MatchingParser
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from nomad.utils import get_logger
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from nomad_simulations.schema_packages.general import Program, Simulation
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from nomad_simulations.schema_packages.workflow import (
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DFTGWWorkflow,
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from .file_parser import AbinitOutParser
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LOGGER = get_logger(__name__)
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# TODO temporary fix for structlog unable to propagate logger
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class AbinitMetainfoParser(MetainfoParser):
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@property
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def logger(self):
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return LOGGER
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class MainfileParser(TextParser):
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# TODO temporary fix for structlog unable to propagate logger
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@property
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def logger(self):
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return LOGGER
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text_parser = AbinitOutParser()
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def get_workflow_method(self) -> str:

‎tests/data/abinit/Fe/26fe.pspnc‎

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‎tests/data/abinit/Fe/Fe.files‎

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Fe.in
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Fe.out
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Fe_i
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Fe_o
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Fe_1
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./26fe.pspnc
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‎tests/data/abinit/Fe/Fe.in‎

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ndtset 2
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#spin related quantities (only second dataset)
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spinat2 0.0 0.0 4.0
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nsppol2 2
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#generate the total density of states in both cases
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prtdos 1
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#Rather standard input for a bcc metal
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iscf 5
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prtden 1
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tolvrs 1.0d-10
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acell 3*5.42
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ecut 18.0
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natom 1
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nband 8
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ngkpt 4 4 4
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nshiftk 1
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nstep 50
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ntypat 1
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occopt 3
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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shiftk 0.5 0.5 0.5
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tsmear 0.01
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typat 1
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xred 0.0 0.0 0.0
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znucl 26

‎tests/data/abinit/Fe/Fe.out‎

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‎tests/data/abinit/Fe/Fe_o_DS1_DDB‎

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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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Note : temporary (transfer) database
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usepaw 0
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natom 1
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nkpt 6
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nsppol 1
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nsym 48
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ntypat 1
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occopt 3
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nband 8
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acell 0.54200000000000D+01 0.54200000000000D+01 0.54200000000000D+01
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amu 0.55847000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.18000000000000D+02
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 5
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ixc 1
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kpt 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.37500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.37500000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 -0.37500000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.37500000000000D+00 0.37500000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 18 18 18
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nspden 1
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nspinor 1
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occ 0.19999999992439D+01 0.19998907138898D+01 0.19998907138886D+01
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0.12291512900095D+01 0.12291512885254D+01 0.28675590494093D+00
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0.00000000000000D+00 0.00000000000000D+00
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rprim -0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.50000000000000D+00
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sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1
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-1 -1 -1 0 0 1 0 1 0
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1 1 1 0 0 -1 0 -1 0
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0 1 0 1 0 0 -1 -1 -1
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0 -1 0 -1 0 0 1 1 1
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0 0 1 -1 -1 -1 1 0 0
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0 0 -1 1 1 1 -1 0 0
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0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1
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-1 -1 -1 0 0 1 1 0 0
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1 1 1 0 0 -1 -1 0 0
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1 0 0 0 1 0 -1 -1 -1
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-1 0 0 0 -1 0 1 1 1
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0 0 1 -1 -1 -1 0 1 0
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0 0 -1 1 1 1 0 -1 0
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-1 -1 -1 1 0 0 0 0 1
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1 1 1 -1 0 0 0 0 -1
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0 1 0 0 0 1 1 0 0
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0 -1 0 0 0 -1 -1 0 0
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1 0 0 -1 -1 -1 0 1 0
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-1 0 0 1 1 1 0 -1 0
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0 0 1 0 1 0 -1 -1 -1
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0 0 -1 0 -1 0 1 1 1
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1 0 0 -1 -1 -1 0 0 1
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-1 0 0 1 1 1 0 0 -1
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0 1 0 0 0 1 -1 -1 -1
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0 -1 0 0 0 -1 1 1 1
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-1 -1 -1 1 0 0 0 1 0
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1 1 1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0
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0 0 -1 0 -1 0 -1 0 0
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0 1 0 -1 -1 -1 0 0 1
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0 -1 0 1 1 1 0 0 -1
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1 0 0 0 0 1 -1 -1 -1
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-1 0 0 0 0 -1 1 1 1
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-1 -1 -1 0 1 0 1 0 0
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1 1 1 0 -1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 -1 0 0 0 -1 0
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-1 -1 -1 0 1 0 0 0 1
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1 1 1 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0
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-1 0 0 0 0 -1 0 -1 0
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0 1 0 -1 -1 -1 1 0 0
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0 -1 0 1 1 1 -1 0 0
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0 0 1 1 0 0 -1 -1 -1
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0 0 -1 -1 0 0 1 1 1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-01
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typat 1
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wtk 0.12500000000000D+00 0.18750000000000D+00 0.93750000000000D-01
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0.37500000000000D+00 0.12500000000000D+00 0.93750000000000D-01
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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znucl 0.26000000000000D+02
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zion 0.80000000000000D+01
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No information on the potentials yet
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**** Database of total energy derivatives ****
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Number of data blocks= 2
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Total energy - # elements : 1
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-0.24661707267544D+02 0.00000000000000D+00
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1st derivatives - # elements : 9
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1 1 0.00000000000000D+00 0.00000000000000D+00
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2 1 0.00000000000000D+00 0.00000000000000D+00
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3 1 0.00000000000000D+00 0.00000000000000D+00
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1 4 0.18895258935011D-01 0.00000000000000D+00
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2 4 0.18895258935011D-01 0.00000000000000D+00
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3 4 0.18895258935011D-01 0.00000000000000D+00
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1 5 0.00000000000000D+00 0.00000000000000D+00
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2 5 0.00000000000000D+00 0.00000000000000D+00
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3 5 0.00000000000000D+00 0.00000000000000D+00

‎tests/data/abinit/Fe/Fe_o_DS1_DEN‎

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