Feat: Add NBFix and MBAR estimator

.github/workflows/ut.yml

@@ -24,6 +24,7 @@ jobs:
           conda update pip
           conda install numpy openmm pytest -c conda-forge
           pip install jax jax_md
+          pip install mdtraj==1.9.7 pymbar==4.0.1
       - name: Install DMFF
         run: |
           source $CONDA/bin/activate

.gitignore

@@ -781,4 +781,7 @@ FodyWeavers.xsd
 *.acpype/
 
 */_date.py
-*/_version.py
+*/_version.py
+
+# hmtff cache
+*.hmtff/

dmff/__init__.py

@@ -1,3 +1,4 @@
 from .settings import *
 from .common.nblist import NeighborList, NeighborListFreud
-from .api import Hamiltonian
+from .api import Hamiltonian
+from .generators import *