Merge pull request #43 from GOMC-WSU/pre-commit-ci-update-config

[pre-commit.ci] pre-commit autoupdate
GOMC-WSU · Oct 7, 2024 · adb939a · adb939a
2 parents 0e8bb9f + f7ceda4
commit adb939a
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Showing 2 changed files with 13 additions and 10 deletions.
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -9,19 +9,19 @@ ci:
     submodules: false
 repos:
 - repo: https://github.com/pre-commit/pre-commit-hooks
-  rev: v4.1.0
+  rev: v5.0.0
   hooks:
     - id: check-yaml
     - id: end-of-file-fixer
     - id: trailing-whitespace
       exclude: setup.cfg
 - repo: https://github.com/psf/black
-  rev: 22.3.0
+  rev: 24.10.0
   hooks:
     - id: black
       args: [--line-length=80]
 - repo: https://github.com/pycqa/isort
-  rev: 5.10.1
+  rev: 5.13.2
   hooks:
     - id: isort
       name: isort (python)

diff --git a/combine_data_NAMD_GOMC.py b/combine_data_NAMD_GOMC.py
@@ -13,6 +13,7 @@
 # combines the data from the MD/MC simulations (NAMD/GOMC) for the NPT, NVT, GEMC, and GCMC ensembles
 # or just combines the log files for the NAMD-only or GOMC-only simulations.
 
+
 # *************************************************
 # The python arguments that need to be selected to run the simulations (start)
 # *************************************************
@@ -949,9 +950,7 @@ def get_gomc_log_data(
                 )
                 if stat_titles_box_x_iteration[z] == "TOT_DENSITY":
                     e_stat_values_gomc_kcal_per_mol_box_x_iteration_list.append(
-                        str(
-                            float(stat_values_box_x_iteration_list[z]) / 10**3
-                        )
+                        str(float(stat_values_box_x_iteration_list[z]) / 10**3)
                     )
                 else:
                     e_stat_values_gomc_kcal_per_mol_box_x_iteration_list.append(
@@ -1000,10 +999,14 @@ def get_gomc_log_data(
             str(e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0][0])
             != "#"
         ):
-            e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[
-                0
-            ] = "#{}".format(
-                str(e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0])
+            e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[0] = (
+                "#{}".format(
+                    str(
+                        e_titles_kcal_per_mol_stat_titles_gomc_box_x_iter_list[
+                            0
+                        ]
+                    )
+                )
             )
 
     try: