update environment.yaml and format file (#110)

* update environment.yaml and format files Signed-off-by: Marcel Müller <[email protected]> * add Python>=3.12 to dependencies Signed-off-by: Marcel Müller <[email protected]> --------- Signed-off-by: Marcel Müller <[email protected]>
grimme-lab · Jan 21, 2025 · 16933c5 · 16933c5
1 parent 7364159
commit 16933c5
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Showing 2 changed files with 18 additions and 8 deletions.
diff --git a/environment.yml b/environment.yml
@@ -3,12 +3,22 @@ name: mindlessgen
 channels:
   - conda-forge
 dependencies:
-  - ruff
+  # runtime dependencies
+  - python>=3.12
+  - tqdm
+  - numpy>=2.0.0
+  - toml
+  - networkx
+  # development dependencies
+  - ruff==0.5.7
   - coverage
-  - numpy
   - pre-commit
   - pytest
   - tox
-  - tqdm
+  - mypy
+  - covdefaults
+  - types-toml
+  - types-tqdm
+  - setuptools_scm>=8.0.0
   - pip:
-      - covdefaults
+      - build
diff --git a/src/mindlessgen/generator/main.py b/src/mindlessgen/generator/main.py
@@ -191,12 +191,12 @@ def single_molecule_generator(
     with resources.occupy_cores(ncores):
         # print a decent header for each molecule iteration
         if config.general.verbosity > 0:
-            print(f"\n{'='*80}")
+            print(f"\n{'=' * 80}")
             print(
-                f"{'='*22} Generating molecule {molcount + 1:<4} of "
-                + f"{config.general.num_molecules:<4} {'='*24}"
+                f"{'=' * 22} Generating molecule {molcount + 1:<4} of "
+                + f"{config.general.num_molecules:<4} {'=' * 24}"
             )
-            print(f"{'='*80}")
+            print(f"{'=' * 80}")
 
         with setup_managers(ncores, ncores) as (executor, manager, resources_local):
             stop_event = manager.Event()