Commit 7ca6b0a8 authored by Niccolo.Ricardi's avatar Niccolo.Ricardi
Browse files

thought I did so, but energies as list, not array

parent 03e8015c
......@@ -298,7 +298,7 @@ def macrocycles(queue, rem_kw={}, fde_kw={}, extras="", maxiter=8, thresh=1e-8,
root = os.getcwd()
en_file = os.path.join(root, en_file)
# XYZ structures (default: from .zr file)
# XYZ structures (default: from .zr file)
if use_zr:
print("-- XYZ from ZR file")
zr_file = ccj.find_file(root, extension="zr")
......@@ -320,7 +320,7 @@ def macrocycles(queue, rem_kw={}, fde_kw={}, extras="", maxiter=8, thresh=1e-8,
# Iteration related
if os.path.isfile(en_file):
energy = np.loadtxt(en_file).reshape(-1) # to avoid issues if 1 value only
energy = np.loadtxt(en_file).reshape(-1).tolist() # to avoid issues if 1 value only
it = len(energy)
print("Restarting Conventional FDET from iteration {}".format(it))
else:
......@@ -497,7 +497,7 @@ def freeze_and_thaw(queue, rem_kw={}, fde_kw={}, extras="", maxiter=8, thresh=1e
# Iteration related
if os.path.isfile(en_file):
energy = np.loadtxt(en_file).reshape(-1) # to avoid issues if 1 value only
energy = np.loadtxt(en_file).reshape(-1).tolist() # to avoid issues if 1 value only
it = len(energy)
print("Restarting Freeze-and-Thaw from iteration {}".format(it))
else:
......
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