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[pre-commit.ci] pre-commit autoupdate #239

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14 changes: 7 additions & 7 deletions .pre-commit-config.yaml
Original file line number Diff line number Diff line change
Expand Up @@ -2,7 +2,7 @@
repos:

- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v4.1.0
rev: v4.6.0
hooks:
- id: check-json
- id: check-yaml
Expand All @@ -15,18 +15,18 @@ repos:
exclude: *exclude_pre_commit_hooks

- repo: https://github.com/ikamensh/flynt/
rev: '0.76'
rev: '1.0.1'
hooks:
- id: flynt

- repo: https://github.com/psf/black
rev: 23.3.0
rev: 24.4.2
hooks:
- id: black
language_version: python3 # Should be a command that runs python3.6+

- repo: https://github.com/PyCQA/flake8
rev: 4.0.1
rev: 7.1.0
hooks:
- id: flake8
args: [--count, --show-source, --statistics]
Expand All @@ -40,17 +40,17 @@ repos:
)

- repo: https://github.com/pycqa/isort
rev: 5.12.0
rev: 5.13.2
hooks:
- id: isort
args: [--profile, black, --filter-files]

- repo: https://github.com/sirosen/check-jsonschema
rev: 0.14.0
rev: 0.28.6
hooks:
- id: check-github-workflows

- repo: https://github.com/kynan/nbstripout
rev: 0.6.1
rev: 0.7.1
hooks:
- id: nbstripout
12 changes: 6 additions & 6 deletions aiida_sssp_workflow/workflows/convergence/_base.py
Original file line number Diff line number Diff line change
Expand Up @@ -542,18 +542,18 @@ def inspect_wfc_convergence_test(self):

# specificly write output for set criteria
if name == self.inputs.criteria.value:
self.ctx.output_parameters[
"wavefunction_cutoff"
] = self.ctx.wfc_cutoff = res["cutoff"].value
self.ctx.output_parameters["wavefunction_cutoff"] = (
self.ctx.wfc_cutoff
) = res["cutoff"].value

self.logger.info(
f"The wfc convergence at {self.ctx.wfc_cutoff} with value={res['value'].value}"
)

# write output wavefunction cutoff in all criteria.
self.ctx.output_parameters[
"all_criteria_wavefunction_cutoff"
] = all_criteria_wavefunction_cutoff
self.ctx.output_parameters["all_criteria_wavefunction_cutoff"] = (
all_criteria_wavefunction_cutoff
)

def run_rho_convergence_test(self):
"""
Expand Down
1 change: 1 addition & 0 deletions aiida_sssp_workflow/workflows/measure/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
This class makes it able to expose precision measure and bands measure inputs to verification
workchain.
"""

from aiida import orm
from aiida.plugins import DataFactory

Expand Down
12 changes: 6 additions & 6 deletions aiida_sssp_workflow/workflows/verifications.py
Original file line number Diff line number Diff line change
Expand Up @@ -231,9 +231,9 @@ def init_setup(self):
if "convergence.cohesive_energy" in self.ctx.properties_list:
inputs_cohesive_energy = convergence_inputs.copy()
if "pw_code_large_memory" in self.inputs:
inputs_cohesive_energy[
"pw_code_large_memory"
] = self.inputs.pw_code_large_memory
inputs_cohesive_energy["pw_code_large_memory"] = (
self.inputs.pw_code_large_memory
)

self.ctx.convergence_inputs["cohesive_energy"] = inputs_cohesive_energy

Expand All @@ -249,9 +249,9 @@ def init_setup(self):
False
) # For phonon frequencies convergence workflow, the clean dir is taken care by the the finalize step of the verification workflow.

self.ctx.convergence_inputs[
"phonon_frequencies"
] = inputs_phonon_frequencies
self.ctx.convergence_inputs["phonon_frequencies"] = (
inputs_phonon_frequencies
)

if "convergence.bands" in self.ctx.properties_list:
inputs_bands = convergence_inputs.copy()
Expand Down
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "9cee1e87",
"id": "0",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -14,7 +14,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "17deac4a",
"id": "1",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -26,7 +26,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "24681474",
"id": "2",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -39,7 +39,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "531fb97d",
"id": "3",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -57,7 +57,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "d6dba316",
"id": "4",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -78,15 +78,15 @@
{
"cell_type": "code",
"execution_count": null,
"id": "973e8f96",
"id": "5",
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"id": "f28f42b3",
"id": "6",
"metadata": {},
"outputs": [],
"source": []
Expand Down
14 changes: 7 additions & 7 deletions examples/run_bands_distance_calculation.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -3,7 +3,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "9cee1e87",
"id": "0",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -14,7 +14,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "17deac4a",
"id": "1",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -26,7 +26,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "24681474",
"id": "2",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -39,7 +39,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "531fb97d",
"id": "3",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -57,7 +57,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "d6dba316",
"id": "4",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -78,15 +78,15 @@
{
"cell_type": "code",
"execution_count": null,
"id": "973e8f96",
"id": "5",
"metadata": {},
"outputs": [],
"source": []
},
{
"cell_type": "code",
"execution_count": null,
"id": "f28f42b3",
"id": "6",
"metadata": {},
"outputs": [],
"source": []
Expand Down
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