Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Bump atomistics from 0.1.20 to 0.1.21 #183

Merged
merged 2 commits into from
Jan 30, 2024
Merged

Bump atomistics from 0.1.20 to 0.1.21 #183

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
3bddc73
Bump atomistics from 0.1.20 to 0.1.21
dependabot[bot] Jan 29, 2024
a21b8a8
Format black
pyiron-runner Jan 30, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
1 change: 1 addition & 0 deletions pyiron_workflow/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -28,4 +28,5 @@
- Ontological hinting for data channels in order to provide guided workflow design
- GUI on top for code-lite/code-free visual scripting
"""

from pyiron_workflow.workflow import Workflow
6 changes: 3 additions & 3 deletions pyiron_workflow/node.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -431,9 +431,9 @@ def run(
)

return self._run(
finished_callback=self._finish_run_and_emit_ran
if emit_ran_signal
else self._finish_run,
finished_callback=(
self._finish_run_and_emit_ran if emit_ran_signal else self._finish_run
),
force_local_execution=force_local_execution,
)

Expand Down
21 changes: 13 additions & 8 deletions pyiron_workflow/node_library/pyiron_atomistics.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,6 +1,7 @@
"""
Nodes wrapping a subset of pyiron_atomistics functionality
"""

from __future__ import annotations

from typing import Literal, Optional
Expand Down Expand Up @@ -126,10 +127,12 @@ def CalcMd(
n_ionic_steps: int = 1000,
n_print: int = 100,
temperature: int | float = 300.0,
pressure: float
| tuple[float, float, float]
| tuple[float, float, float, float, float, float]
| None = None,
pressure: (
float
| tuple[float, float, float]
| tuple[float, float, float, float, float, float]
| None
) = None,
):
def calc_md(job, n_ionic_steps, n_print, temperature, pressure):
job.calc_md(
Expand Down Expand Up @@ -169,10 +172,12 @@ def CalcMin(
job: AtomisticGenericJob,
n_ionic_steps: int = 1000,
n_print: int = 100,
pressure: float
| tuple[float, float, float]
| tuple[float, float, float, float, float, float]
| None = None,
pressure: (
float
| tuple[float, float, float]
| tuple[float, float, float, float, float, float]
| None
) = None,
):
def calc_min(job, n_ionic_steps, n_print, pressure):
job.calc_minimize(
Expand Down
2 changes: 0 additions & 2 deletions pyiron_workflow/snippets/testcase.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,6 @@
numpy arrays (if numpy is available).
"""


from abc import ABC
from contextlib import redirect_stdout
import doctest
Expand All @@ -30,7 +29,6 @@


class PyironTestCase(unittest.TestCase, ABC):

"""
Base class for all pyiron unit tets.

Expand Down
2 changes: 1 addition & 1 deletion setup.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,7 @@
extras_require={
"node_library": [
'ase==3.22.1',
'atomistics==0.1.20',
'atomistics==0.1.21',
'numpy==1.26.3',
'phonopy==2.21.0',
'pyiron_atomistics==0.4.7',
Expand Down
Loading