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Separate input writer from pyiron #1270

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merged 29 commits into from
Jan 19, 2024
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5ea8464
create input_writer.py
samwaseda Dec 22, 2023
8019654
complete input writer extraction
samwaseda Dec 24, 2023
329c696
save results in a dict
samwaseda Dec 25, 2023
7423de3
forgot to add input writer
samwaseda Dec 25, 2023
bc0b973
separate copy_potentials
samwaseda Dec 25, 2023
66906ae
restore cwd
samwaseda Dec 25, 2023
6b321f3
restore imports
samwaseda Dec 25, 2023
02fbb8e
remove unused file_dict
samwaseda Dec 25, 2023
44cbfba
remove InputWriter
samwaseda Dec 25, 2023
3c3ff15
make spin constraints compact
samwaseda Dec 25, 2023
bf56d8b
bugfix
samwaseda Dec 30, 2023
1b64ccb
simplify id conversion
samwaseda Dec 30, 2023
4f65774
separate group and remove set
samwaseda Dec 30, 2023
c057b38
remove not used remove
samwaseda Dec 30, 2023
edb35c5
remove set_parameter
samwaseda Dec 30, 2023
6d8c3ee
remove set_flag
samwaseda Dec 30, 2023
cc5c71d
JTH and VASP pot confused
samwaseda Dec 30, 2023
8b8ee1d
remove redundant self
samwaseda Dec 30, 2023
70328d1
Format black
pyiron-runner Dec 31, 2023
5229f34
move structure group
samwaseda Dec 31, 2023
cff1999
change names to make them sphinx compatible
samwaseda Dec 31, 2023
04c2ce8
another tag name change
samwaseda Dec 31, 2023
af240e0
replace asarray by array
samwaseda Dec 31, 2023
3776a9f
remove unused imports
samwaseda Dec 31, 2023
b36c825
satisfy black
samwaseda Dec 31, 2023
91da032
remove unused set_group
samwaseda Jan 1, 2024
2c85eeb
remove set_group from interactive
samwaseda Jan 1, 2024
6ec230d
update tests
samwaseda Jan 1, 2024
d40311f
merge to up-to-date version
samwaseda Jan 2, 2024
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3 changes: 1 addition & 2 deletions pyiron_atomistics/sphinx/base.py
Original file line number Diff line number Diff line change
@@ -16,7 +16,6 @@
from subprocess import PIPE
import tarfile
from tempfile import TemporaryDirectory
from functools import cached_property

from pyiron_atomistics.dft.job.generic import GenericDFTJob
from pyiron_atomistics.dft.waves.electronic import ElectronicStructure
@@ -32,13 +31,13 @@
from pyiron_atomistics.sphinx.structure import read_atoms
from pyiron_atomistics.sphinx.potential import SphinxJTHPotentialFile
from pyiron_atomistics.sphinx.output_parser import (
SphinxLogParser,
collect_energy_dat,
collect_residue_dat,
collect_spins_dat,
collect_relaxed_hist,
collect_energy_struct,
collect_eps_dat,
SphinxLogParser,
)
from pyiron_atomistics.sphinx.input_writer import (
write_spin_constraints,
1 change: 0 additions & 1 deletion pyiron_atomistics/sphinx/input_writer.py
Original file line number Diff line number Diff line change
@@ -1,5 +1,4 @@
from shutil import copyfile
import os
import posixpath
import numpy as np
from pyiron_base import DataContainer