add function to dispatch LAMMPS errors to library interfaces

python/lammps/constants.py

@@ -13,29 +13,35 @@
 
 # various symbolic constants to be used
 # in certain calls to select data formats
-LAMMPS_AUTODETECT = None
-LAMMPS_INT    = 0
-LAMMPS_INT_2D  = 1
-LAMMPS_DOUBLE = 2
-LAMMPS_DOUBLE_2D = 3
-LAMMPS_INT64 = 4
-LAMMPS_INT64_2D = 5
-LAMMPS_STRING = 6
+LAMMPS_AUTODETECT  = None
+LAMMPS_INT         = 0
+LAMMPS_INT_2D      = 1
+LAMMPS_DOUBLE      = 2
+LAMMPS_DOUBLE_2D   = 3
+LAMMPS_INT64       = 4
+LAMMPS_INT64_2D    = 5
+LAMMPS_STRING      = 6
 
 # these must be kept in sync with the enums in library.h
-LMP_STYLE_GLOBAL = 0
-LMP_STYLE_ATOM   = 1
-LMP_STYLE_LOCAL  = 2
+LMP_STYLE_GLOBAL   = 0
+LMP_STYLE_ATOM     = 1
+LMP_STYLE_LOCAL    = 2
 
-LMP_TYPE_SCALAR  = 0
-LMP_TYPE_VECTOR  = 1
-LMP_TYPE_ARRAY   = 2
-LMP_SIZE_VECTOR  = 3
-LMP_SIZE_ROWS    = 4
-LMP_SIZE_COLS    = 5
+LMP_TYPE_SCALAR    = 0
+LMP_TYPE_VECTOR    = 1
+LMP_TYPE_ARRAY     = 2
+LMP_SIZE_VECTOR    = 3
+LMP_SIZE_ROWS      = 4
+LMP_SIZE_COLS      = 5
 
-LMP_VAR_EQUAL = 0
-LMP_VAR_ATOM  = 1
+LMP_ERROR_WARNING  = 0
+LMP_ERROR_ONE      = 1
+LMP_ERROR_ALL      = 2
+LMP_ERROR_WORLD    = 4
+LMP_ERROR_UNIVERSE = 8
+
+LMP_VAR_EQUAL      = 0
+LMP_VAR_ATOM       = 1
 
 # -------------------------------------------------------------------------
 

python/lammps/core.py

@@ -167,6 +167,8 @@ class lammps(object):
     self.lib.lammps_flush_buffers.argtypes = [c_void_p]
     self.lib.lammps_free.argtypes = [c_void_p]
 
+    self.lib.lammps_error.argtypes = [c_void_p, c_int, c_char_p]
+
     self.lib.lammps_file.argtypes = [c_void_p, c_char_p]
     self.lib.lammps_file.restype = None
 
@@ -486,6 +488,26 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def error(self, error_type, error_text):
+    """Forward error to the LAMMPS Error class.
+
+    This is a wrapper around the :cpp:func:`lammps_error` function of the C-library interface.
+
+    .. versionadded:: TBD
+
+    :param error_type:
+    :type error_type:  int
+    :param error_text:
+    :type error_text:  string
+    """
+    if error_text: error_text = error_text.encode()
+    else: error_text = "(unknown error)".encode()
+
+    with ExceptionCheck(self):
+      self.lib.lammps_error(self.lmp, error_type, error_text)
+
+  # -------------------------------------------------------------------------
+
   def version(self):
     """Return a numerical representation of the LAMMPS version in use.
 
@@ -1622,8 +1644,8 @@ class lammps(object):
     """Return a string with detailed information about any devices that are
     usable by the GPU package.
 
-    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info` 
-    function of the C-library interface. 
+    This is a wrapper around the :cpp:func:`lammps_get_gpu_device_info`
+    function of the C-library interface.
 
     :return: GPU device info string
     :rtype:  string