bug in metadynamics parsing

molmod · Jun 7, 2024 · f1965f9 · f1965f9
1 parent 9681561
commit f1965f9
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Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/psiflow/sampling/metadynamics.py b/psiflow/sampling/metadynamics.py
@@ -26,9 +26,9 @@ def __init__(
  _plumed_input = remove_comments_printflush(plumed_input)
  assert "METAD" in _plumed_input
  if "RESTART" not in _plumed_input:
- _plumed_input = "RESTART\n" + _plumed_input
+ _plumed_input = "\nRESTART\n" + _plumed_input
  if "FLUSH" not in _plumed_input: # add at the end!
- _plumed_input = _plumed_input + "FLUSH STRIDE=1\nPRINT"
+ _plumed_input = _plumed_input + "\nFLUSH STRIDE=1\nPRINT"
 
  # PLUMED + WQ cannot deal with nonexisting hills files!
  if type(external) in [str, Path]:

diff --git a/tests/test_sampling.py b/tests/test_sampling.py
@@ -448,6 +448,7 @@ def test_order_parameter(dataset):
  state = simulation_output.state.result()
  CV = state.order["CV"]
  assert state.energy is None
+ assert np.all(np.isnan(state.per_atom.forces))
  assert np.allclose(CV, np.linalg.det(dataset[3].result().cell))
 
  # test batch evaluation of order parameter