Merge pull request #526 from Lnaden/py312

Update to Python 3.12

.github/workflows/CI.yaml

@@ -23,7 +23,7 @@ jobs:
       fail-fast: false
       matrix:
         os: [macOS-latest, ubuntu-latest, windows-latest]
-        python-version: [3.8, 3.11]  # Check against oldest and newest versions
+        python-version: ["3.8", "3.11", "3.12"]  # Check against oldest and newest versions
         jax: ["", "_jax"]
         exclude:  # Skip win + jax
           - jax: "_jax"
@@ -45,12 +45,15 @@ jobs:
         ulimit -a
 
     - name: Setup Conda via Mamba
-      uses: mamba-org/provision-with-micromamba@main
+      uses: mamba-org/setup-micromamba@v1
       with:
         environment-file: devtools/conda-envs/test_env${{ matrix.jax }}.yaml
         environment-name: test
-        channels: conda-forge,defaults
-        extra-specs: |
+        condarc: |
+          channels:
+            - conda-forge
+            - defaults
+        create-args: >-
           python=${{ matrix.python-version }}
 
     - name: Install package

.gitignore

@@ -148,3 +148,5 @@ docs/pymbar-docs
 docs/_build
 tools/hash_dict.pickle
 docs/examples/generated/
+
+.DS_Store

examples/heat-capacity/heat-capacity.py

@@ -1,6 +1,7 @@
 """
 todo -- simplify the total energy read in, the kinetic energy read-in, temperature read-in
 """
+
 # =========================================================
 # IMPORTS
 # =========================================================

pymbar/__init__.py

@@ -33,10 +33,6 @@
 from .other_estimators import bar, bar_overlap, bar_zero, exp, exp_gauss
 from .fes import FES
 
-from ._version import get_versions
-
-__version__ = get_versions()["version"]
-del get_versions
 
 __all__ = [
     "exp",
@@ -51,3 +47,7 @@
     "utils",
     "FES",
 ]
+
+from . import _version
+
+__version__ = _version.get_versions()["version"]