Add requirements.txt

Author: plainerman

pyproject.toml

@@ -0,0 +1,27 @@
+[project]
+name = "Variational-Doob"
+description = " Lagrangian formulation of Doob's h-transform allowing for an efficient rare event sampling ."
+readme = "README.md"
+version = "1.0.0"
+requires-python = ">=3.11"
+dependencies = [
+    "openmm==8.1.1",
+    "mdtraj==1.10.0",
+    "tqdm>=4.66.5",
+    "matplotlib>=3.9.2",
+    "scipy==1.12.0",
+    "scikit-image>=0.24.0",
+    "openpathsampling>=1.6.1",
+    "jax==0.4.23",
+    "jaxlib==0.4.23",
+    "flax==0.8.3",
+    "notebook>=7.2.2",
+    "pot>=0.9.4",
+    "dmff",
+    "rdkit==2024.3.5",
+    "ParmEd==4.2.2",
+]
+
+[tool.uv.sources]
+dmff = { git = "https://github.com/deepmodeling/DMFF", tag = "v1.0.0" }
+