Commit acec8409 authored by Markus Scheidgen's avatar Markus Scheidgen
Browse files

Merge branch 'workflow-fixes' into 'v1.0.0'

Workflow fixes

See merge request !540
parents 11858c6b b34cfc59
Pipeline #120470 passed with stages
in 46 minutes and 18 seconds
Subproject commit c342127e8795ec48238ff7339798b4a6867f514d
Subproject commit 2460559c7c7b1d2c7c4335bd272717eb1b146141
Subproject commit 774c4258c1d6b9c63cfe43006eb9bdecb4e7177b
Subproject commit 87e823af984b0925afb581998a7f905e21b7445f
Subproject commit 19d35f800ceb6c28651decb22f849717808f8859
Subproject commit 1b5f27421bcde5f6c35d9902df66c048dea908bd
Subproject commit 7528f94a08f63572ef920e7686672fdf4fccaf81
Subproject commit 683b1239e07686f4696f0e8eadd04a7396b99c04
Subproject commit 918f29baeceaa0c17b2c5cffd3ef04951c9afdd1
Subproject commit ea5c3fb51e5d2d4441f9451d78b8cd1593136194
Subproject commit f2e5ddf4e1210a0808454481c5a5a92d25db1820
Subproject commit 8aa96aadd03ecca3451a6dc8b57025999d58af1a
......@@ -17,6 +17,7 @@
#
import numpy as np
from ase import Atoms
from nomad.datamodel.metainfo.simulation.calculation import Calculation
from nomad.normalizing.normalizer import Normalizer
......@@ -255,9 +256,14 @@ class GeometryOptimizationNormalizer(TaskNormalizer):
if not self.section.final_displacement_maximum:
try:
system = self.run.system
ase_atoms = [Atoms(
positions=system_i.atoms.positions.magnitude,
cell=system_i.atoms.lattice_vectors.magnitude,
pbc=system_i.atoms.periodic) for system_i in system]
_ = [atoms.wrap() for atoms in ase_atoms]
displacements = [np.max(np.abs(
system[n].atoms.positions - system[n - 1].atoms.positions)) for n in range(1, len(system))]
self.section.final_displacement_maximum = resolve_difference(displacements)
ase_atoms[n].get_positions() - ase_atoms[n - 1].get_positions())) for n in range(1, len(ase_atoms))]
self.section.final_displacement_maximum = displacements[np.amax(np.nonzero(displacements))]
except Exception:
pass
......
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