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JFRudzinskiJFRudzinski
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update unit treatment, verify against old test archives, add test fixtures
1 parent c6648c5 commit 3a07d16

38 files changed

+10722
-49
lines changed

‎src/nomad_simulation_parsers/parsers/exciting/parser.py‎

Lines changed: 2 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -49,22 +49,18 @@
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'x_exciting_effective_potential_convergence': {
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'class': PotentialConvergenceTarget,
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'threshold_type': 'rms',
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'unit': 'joule',
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},
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'x_exciting_energy_convergence': {
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'class': EnergyConvergenceTarget,
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'threshold_type': 'absolute',
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'unit': 'joule',
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},
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'x_exciting_charge_convergence': {
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'class': ChargeConvergenceTarget,
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'threshold_type': 'absolute',
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'unit': None, # dimensionless
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},
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'x_exciting_IBS_force_convergence': {
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'class': ForceConvergenceTarget,
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'threshold_type': 'absolute',
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'unit': 'newton',
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},
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}
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@@ -208,13 +204,9 @@ def get_single_point_convergence(self, source: dict[str, Any]) -> list:
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quantity = last_iteration.get(key_, None)
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if quantity is None:
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continue
211-
# Extract threshold value and convert to appropriate unit
212-
unit = info_['unit']
213-
threshold_value = (
214-
quantity[1].to(unit).magnitude if unit else quantity[1].magnitude
215-
)
207+
# Keep pint quantity; metainfo handles conversion based on target Quantity units.
208+
threshold_value = quantity[1]
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217-
# Instantiate the appropriate convergence target class
218210
target = info_['class'](
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threshold=threshold_value,
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threshold_type=info_['threshold_type'],

‎tests/data/exciting/C_minimal/BONDLENGTH.OUT‎

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Distance between is = 1 (C), ia = 1 and
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is = 1 (C), ia = 1 : 0.000000000
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is = 1 (C), ia = 2 : 2.913049651
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Distance between is = 1 (C), ia = 2 and
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is = 1 (C), ia = 1 : 2.913049651
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is = 1 (C), ia = 2 : 0.000000000

‎tests/data/exciting/C_minimal/C.xml‎

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<?xml version="1.0" encoding="UTF-8"?>
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<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
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<sp chemicalSymbol="C" name="carbon" z="-6.00000" mass="21894.16673">
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<muffinTin rmin="0.100000E-04" radius="1.4500" rinf="21.0932" radialmeshPoints="250"/>
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<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
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<atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
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<atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
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<atomicState n="2" l="1" kappa="2" occ="1.00000" core="false"/>
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<basis>
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<default type="lapw" trialEnergy="0.1500" searchE="false"/>
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<custom l="0" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
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<custom l="1" type="apw+lo" trialEnergy="0.1500" searchE="true"/>
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</basis>
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</sp>
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</spdb>

‎tests/data/exciting/C_minimal/C_scf.xml‎

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<?xml version="1.0" encoding="UTF-8"?>
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<!-- This file was automatically generated.
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Linearization energies with searchE=true have been replaced by energies
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found using findlinentype='Wigner_Seitz' method.
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If a principal quantum number was given, linearization energies have been
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set to energies found using the Wigner-Seitz algorithm in the first scf iteration.-->
7+
<spdb xsi:noNamespaceSchemaLocation="../../xml/species.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
8+
<sp chemicalSymbol="C" name="carbon" z="-6.00000" mass="21894.16673">
9+
<muffinTin rmin="0.100000E-04" radius="1.4500" rinf="21.0932" radialmeshPoints="250"/>
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<atomicState n="1" l="0" kappa="1" occ="2.00000" core="true"/>
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<atomicState n="2" l="0" kappa="1" occ="2.00000" core="false"/>
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<atomicState n="2" l="1" kappa="1" occ="1.00000" core="false"/>
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<atomicState n="2" l="1" kappa="2" occ="1.00000" core="false"/>
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<basis>
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<default type="lapw" trialEnergy="0.1500" searchE="false"/>
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<custom type="apw" l="0" trialEnergy="0.1500" searchE="false"/>
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<custom type="apw" l="1" trialEnergy="0.3125" searchE="false"/>
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<custom type="lapw" l="2" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="3" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="4" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="5" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="6" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="7" trialEnergy="0.1500" searchE="false"/>
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<custom type="lapw" l="8" trialEnergy="0.1500" searchE="false"/>
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<lo l="0">
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<wf matchingOrder="0" trialEnergy="0.1500" searchE="false"/>
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<wf matchingOrder="1" trialEnergy="0.1500" searchE="false"/>
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</lo>
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<lo l="1">
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<wf matchingOrder="0" trialEnergy="0.3125" searchE="false"/>
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<wf matchingOrder="1" trialEnergy="0.3125" searchE="false"/>
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</lo>
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</basis>
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</sp>
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</spdb>

‎tests/data/exciting/C_minimal/EFERMI.OUT‎

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0.5087817042

‎tests/data/exciting/C_minimal/EIGVAL.OUT‎

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8 : nkpt
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10 : nstsv
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1 0.000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.3652303541 2.000000000
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2 0.4288651422 2.000000000
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3 0.4288671870 2.000000000
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4 0.4288671870 2.000000000
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5 0.6328468691 0.000000000
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6 0.6328485236 0.000000000
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7 0.6328485236 0.000000000
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8 0.9250664263 0.000000000
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9 1.128197512 0.000000000
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10 1.402770649 0.000000000
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2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.3017662274 2.000000000
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2 0.1841819549 2.000000000
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3 0.3638303792 2.000000000
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4 0.3638322409 2.000000000
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5 0.7140503692 0.000000000
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6 0.7140524064 0.000000000
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7 0.7287158604 0.000000000
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8 0.9680942499 0.000000000
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9 1.182244465 0.000000000
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10 1.246081171 0.000000000
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3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.1497185148 2.000000000
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2 -0.6871213661E-01 2.000000000
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3 0.3248925341 2.000000000
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4 0.3248941941 2.000000000
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5 0.7375309846 0.000000000
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6 0.7375327368 0.000000000
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7 0.7562124037 0.000000000
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8 1.000142603 0.000000000
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9 1.228434616 0.000000000
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10 1.316183240 0.000000000
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45+
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4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.2807169897 2.000000000
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2 0.2630978693 2.000000000
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3 0.2751887854 2.000000000
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4 0.2751900286 2.000000000
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5 0.5886962213 0.000000000
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6 0.8003970010 0.000000000
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7 0.8555909698 0.000000000
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8 0.8555926852 0.000000000
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9 1.170304205 0.000000000
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10 1.238174191 0.000000000
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59+
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5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.1418898330 2.000000000
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2 0.2930369925E-01 2.000000000
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3 0.1783591410 2.000000000
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4 0.2473377526 2.000000000
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5 0.6475075476 0.000000000
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6 0.8457699795 0.000000000
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7 0.9001488302 0.000000000
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8 0.9203745444 0.000000000
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9 1.172357364 0.000000000
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10 1.297095125 0.000000000
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6 0.7500000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.1997138689 2.000000000
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2 0.1073952352 2.000000000
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3 0.1451374331 2.000000000
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4 0.3168359408 2.000000000
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5 0.7171252673 0.000000000
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6 0.7964166202 0.000000000
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7 0.8829995453 0.000000000
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8 0.9414062092 0.000000000
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9 1.145133404 0.000000000
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10 1.184988269 0.000000000
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7 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.4250126180E-01 2.000000000
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2 -0.4250112791E-01 2.000000000
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3 0.1944557416 2.000000000
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4 0.1944568917 2.000000000
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5 0.5977542762 0.000000000
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6 0.5977549283 0.000000000
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7 1.049893157 0.000000000
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8 1.049895489 0.000000000
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9 1.283047366 0.000000000
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10 1.283047901 0.000000000
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8 0.7500000000 0.5000000000 0.2500000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -0.1198761314E-01 2.000000000
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2 -0.1198742709E-01 2.000000000
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3 0.1174508490 2.000000000
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4 0.1174515484 2.000000000
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5 0.8138579496 0.000000000
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6 0.8138582050 0.000000000
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7 0.8838336133 0.000000000
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8 0.8838344149 0.000000000
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9 1.212360974 0.000000000
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10 1.212362468 0.000000000
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‎tests/data/exciting/C_minimal/EQATOMS.OUT‎

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Species : 1 (C)
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atom 1 is equivalent to atom(s)
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1 2
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atom 2 is equivalent to atom(s)
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1 2

‎tests/data/exciting/C_minimal/EVALCORE.OUT‎

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Species : 1 (C), atom : 1
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n = 1, l = 0, k = 1 : -9.287891198
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Species : 1 (C), atom : 2
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n = 1, l = 0, k = 1 : -9.287891198

‎tests/data/exciting/C_minimal/EVALFV.OUT‎

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‎tests/data/exciting/C_minimal/EVALSV.OUT‎

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