Move confpass install to required

conda-recipe/meta.yaml

@@ -37,6 +37,8 @@ requirements:
     - snakemake >=6.3.0
     - statsmodels >=0.11.1
     - xtb >=6.5.1
+    - pip:
+      - git+https://github.com/Goodman-lab/CONFPASS.git
 
 test:
   imports:

isicle/conformers.py

@@ -8,11 +8,7 @@
 from isicle.utils import TypedList, safelist, mkdtemp
 from rdkit import Chem
 from rdkit.Chem import PropertyMol
-
-try:
-    from confpass import confpass
-except ImportError:
-    confpass = None
+from confpass import confpass
 
 
 def _function_selector(func):
@@ -630,12 +626,6 @@ class ConfpassEnsemble(ConformationalEnsemble):
     _default_value = None
 
     def __init__(self, *args, **kwargs):
-        if confpass is None:
-            raise ImportError(
-                "The confpass module is required to use this feature."
-                "Please install it with 'pip install isicle[confpass]'."
-            )
-
         super().__init__(*args)
         self.__dict__.update(dict.fromkeys(self._defaults, self._default_value))
         self.__dict__.update(**kwargs)

requirements.txt

@@ -5,4 +5,4 @@ pandas >= 1.1.4
 # rdkit >= 2023.09.1
 snakemake >= 6.3.0
 statsmodels >= 0.11.1
-git+https://github.com/Goodman-lab/CONFPASS.git; extra == "confpass"
+git+https://github.com/Goodman-lab/CONFPASS.git

setup.py

@@ -29,7 +29,6 @@
     packages=pkgs,
     python_requires="==3.9.*",
     install_requires=install_requires,
-    extras_requires={"confpass": ["git+https://github.com/Goodman-lab/CONFPASS.git"]},
     classifiers=[
         "Intended Audience :: Science/Research",
         "Topic :: Scientific/Engineering :: Chemistry",