Add more atom fields in numpy_wrapper and correct csforce size

2021-09-10 15:40:49 -04:00
parent 7bb863a46c
commit f5f49078ee
1 changed files with 5 additions and 1 deletions
--- a/python/lammps/numpy_wrapper.py
+++ b/python/lammps/numpy_wrapper.py
@ -92,8 +92,12 @@ class numpy_wrapper:
    if dim == LAMMPS_AUTODETECT:
      if dtype in (LAMMPS_INT_2D, LAMMPS_DOUBLE_2D, LAMMPS_INT64_2D):
        # 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
+        elif name == "smd_data_9":
+          dim = 9
+        elif name == "smd_stress":
+          dim = 6
        else:
          dim = 2
      else: