bug fix: correct assignment of use_np_pinv

examples/openmm/abf/alanine-dipeptide_openmm.py

@@ -1,6 +1,5 @@
 #!/usr/bin/env python3
 
-
 import matplotlib.pyplot as plt
 import numpy
 
@@ -115,7 +114,7 @@ def post_run_action(**kwargs):
 def main():
     cvs = [DihedralAngle((4, 6, 8, 14)), DihedralAngle((6, 8, 14, 16))]
     grid = pysages.Grid(lower=(-pi, -pi), upper=(pi, pi), shape=(32, 32), periodic=True)
-    method = ABF(cvs, grid)
+    method = ABF(cvs, grid, use_np_pinv=True)
 
     raw_result = pysages.run(method, generate_simulation, 25, post_run_action=post_run_action)
     result = pysages.analyze(raw_result, topology=(14,))

pysages/methods/abf.py

@@ -160,6 +160,7 @@ def _abf(method, snapshot, helpers):
     """
     cv = method.cv
     grid = method.grid
+    use_np_pinv = method.use_np_pinv
 
     dt = snapshot.dt
     dims = grid.shape.size
@@ -207,7 +208,6 @@ def update(state, data):
         xi, Jxi = cv(data)
 
         p = data.momenta
-        use_np_pinv = data.use_np_pinv
 
         # The following could equivalently be computed as `linalg.pinv(Jxi.T) @ p`
         # (both seem to have the same performance).