[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
aiidateam · Jul 8, 2024 · 59e35ec · 59e35ec
1 parent d4dcd17
commit 59e35ec
Show file tree

Hide file tree

Showing 5 changed files with 27 additions and 26 deletions.
diff --git a/aiida_sssp_workflow/workflows/convergence/_base.py b/aiida_sssp_workflow/workflows/convergence/_base.py
@@ -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):
         """

diff --git a/aiida_sssp_workflow/workflows/measure/__init__.py b/aiida_sssp_workflow/workflows/measure/__init__.py
@@ -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
 

diff --git a/aiida_sssp_workflow/workflows/verifications.py b/aiida_sssp_workflow/workflows/verifications.py
@@ -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
 
@@ -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()

diff --git a/examples/.ipynb_checkpoints/run_bands_distance_calculation-checkpoint.ipynb b/examples/.ipynb_checkpoints/run_bands_distance_calculation-checkpoint.ipynb
@@ -3,7 +3,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "9cee1e87",
+   "id": "0",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -14,7 +14,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "17deac4a",
+   "id": "1",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -26,7 +26,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "24681474",
+   "id": "2",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -39,7 +39,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "531fb97d",
+   "id": "3",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -57,7 +57,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "d6dba316",
+   "id": "4",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -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": []

diff --git a/examples/run_bands_distance_calculation.ipynb b/examples/run_bands_distance_calculation.ipynb
@@ -3,7 +3,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "9cee1e87",
+   "id": "0",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -14,7 +14,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "17deac4a",
+   "id": "1",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -26,7 +26,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "24681474",
+   "id": "2",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -39,7 +39,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "531fb97d",
+   "id": "3",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -57,7 +57,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "id": "d6dba316",
+   "id": "4",
    "metadata": {},
    "outputs": [],
    "source": [
@@ -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": []