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Add more atom fields in numpy_wrapper and correct csforce size

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Richard Berger
2021-09-10 15:40:49 -04:00
parent 7bb863a46c
commit f5f49078ee
1 changed files with 5 additions and 1 deletions
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6
python/lammps/numpy_wrapper.py
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@ -92,8 +92,12 @@ class numpy_wrapper:
if dim == LAMMPS_AUTODETECT: if dim == LAMMPS_AUTODETECT:
if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D): if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
# TODO add other fields # TODO add other fields
if name in ("x", "v", "f", "omega", "angmom", "torque", "csforce", "vforce"): if name in ("x", "v", "f", "x0", "omega", "angmom", "torque", "vforce", "vest"):
dim = 3 dim = 3
elif name == "smd_data_9":
dim = 9
elif name == "smd_stress":
dim = 6
else: else:
dim = 2 dim = 2
else: else: