ovito 3.14.0__cp313-cp313-win_amd64.whl → 3.14.1__cp313-cp313-win_amd64.whl

ovito/data/__init__.pyi

@@ -41,6 +41,7 @@ import ovito.pipeline
 import numpy
 from ovito import ArrayLike
 from numpy.typing import NDArray, DTypeLike
+import numbers
 import enum
 import os
 from dataclasses import dataclass
@@ -1042,6 +1043,7 @@ OVITO has several concrete implementations of the abstract :py:class:`PropertyCo
     * :py:class:`VoxelGrid`
     * :py:class:`DataTable`
     * :py:class:`Lines`
+    * :py:class:`Vectors`
     * :py:attr:`SurfaceMesh.vertices`
     * :py:attr:`SurfaceMesh.faces`
     * :py:attr:`SurfaceMesh.regions`"""
@@ -1062,6 +1064,45 @@ OVITO has several concrete implementations of the abstract :py:class:`PropertyCo
     def __delitem__(self, key: str) -> None:
         ...
 
+    def append(self, new_row: Mapping[str, numbers.Number | Sequence[numbers.Number] | ArrayLike], strict: bool=True) -> int:
+        """Appends a new row of data to the end of the :py:class:`PropertyContainer` by incrementing the :py:attr:`count` by one.
+The data of the new element is provided as a dictionary of key-value pairs, where the keys are the property names in the container and the values are the corresponding property values.
+If the container type does not support appending elements, a ``RuntimeError`` is raised.
+
+:param new_row: A dictionary mapping property names to their values for the new row.
+:param strict: If set to ``True`` (default), a strict checking of the keys in *new_row* is performed.
+:returns: The zero-based index of the newly added row.
+
+When the `strict` parameter is set to ``True`` (default), the dictionary keys must match the container's property names exactly.
+In other words, you have to specify a value for every existing property in the container (and *only* those properties).
+If any keys are missing or extra, a ``KeyError`` is raised.
+
+When `strict` is set to ``False``:
+
+    * Missing keys are ignored, and the corresponding property values are initialized to 0.
+    * For extra keys, new properties are added to the container and initialized to 0 for all existing elements.
+    * The *dtype* and number of vector components of new properties are inferred from the provided values.
+
+Example usage of the :py:meth:`append` method:
+
+```python
+  print(sorted(data.particles.keys()))
+  # >>> ['Force', 'Particle Identifier', 'Particle Type', 'Position', 'peatom']
+  print(data.particles.count)
+  # >>> 7071
+  data.particles_.append({"Force": (1.2, -1.2, 3.1),
+                          "Particle Identifier": 7072,
+                          "Particle Type": 2,
+                          "Position": (31.2, 33.0, 29.8),
+                          "peatom": -4.32})
+  print(data.particles.count)
+  # -> 7072
+  data.particles_.append({"Charge": -0.33, "Gradient 2D": (1.3, 1.2)}, strict=False)
+  print(sorted(data.particles.keys()))
+  # >>> ['Charge', 'Force', 'Gradient 2D', 'Particle Identifier', 'Particle Type', 'Position', 'peatom']
+```"""
+        ...
+
     def create_property(self, name: str, dtype: Optional[DTypeLike]=None, components: Optional[Union[int, Sequence[str]]]=None, data: Optional[ArrayLike]=None) -> Property:
         """Adds a new property with the given *name* to the container and optionally initializes its element-wise values with *data*.
 If a property with the given *name* already exists in the container, that existing property is returned
@@ -1084,6 +1125,8 @@ predefined names for the container type:
   * `SurfaceMesh.vertices`: List of standard mesh vertex properties
   * `SurfaceMesh.faces`: List of standard mesh face properties
   * `SurfaceMesh.regions`: List of standard mesh region properties
+  * :py:class:`Vectors`: List of standard vector properties
+  * :py:class:`Lines`: List of standard line properties
 
 The length of the provided *data* array must match the number of elements in the container, which is given by :py:attr:`PropertyContainer.count`.
 If the property to be created is a vectorial property (having :math:`M>1` components), the initial data
@@ -1994,6 +2037,7 @@ OVITO has several concrete implementations of the abstract :py:class:`PropertyCo
     * :py:class:`VoxelGrid`
     * :py:class:`DataTable`
     * :py:class:`Lines`
+    * :py:class:`Vectors`
     * :py:attr:`SurfaceMesh.vertices`
     * :py:attr:`SurfaceMesh.faces`
     * :py:attr:`SurfaceMesh.regions`"""
@@ -2030,6 +2074,7 @@ OVITO has several concrete implementations of the abstract :py:class:`PropertyCo
     * :py:class:`VoxelGrid`
     * :py:class:`DataTable`
     * :py:class:`Lines`
+    * :py:class:`Vectors`
     * :py:attr:`SurfaceMesh.vertices`
     * :py:attr:`SurfaceMesh.faces`
     * :py:attr:`SurfaceMesh.regions`"""
@@ -2066,6 +2111,7 @@ OVITO has several concrete implementations of the abstract :py:class:`PropertyCo
     * :py:class:`VoxelGrid`
     * :py:class:`DataTable`
     * :py:class:`Lines`
+    * :py:class:`Vectors`
     * :py:attr:`SurfaceMesh.vertices`
     * :py:attr:`SurfaceMesh.faces`
     * :py:attr:`SurfaceMesh.regions`"""

ovito/data/_property_class.py

@@ -1,34 +1,49 @@
 from . import Property
 from ._ovito_ndarray_adapter import add_ndarray_interface
 
+
 # Give the Property class a Numpy-like interface.
 add_ndarray_interface(Property)
 
+
 # Returns a NumPy array wrapper for a property.
 # For backward compatibility with OVITO 2.9.0:
 def _Property_array(self):
     # This attribute returns a NumPy array, which provides read access to the per-element data stored in this property object.
     return self.__array__()
+
+
 Property.array = property(_Property_array)
 
+
 # Returns a NumPy array wrapper for a property with write access.
 # For backward compatibility with OVITO 2.9.0:
 def _Property_marray(self):
-    with self: 
+    with self:
         return self.__array__()
 
+
 # This is needed to enable the augmented assignment operators (+=, -=, etc.) for the 'marray' property.
 # For backward compatibility with OVITO 2.9.0:
 def _Property_marray_assign(self, other):
     if not hasattr(other, "__array_interface__"):
-        raise ValueError("Only objects supporting the array interface can be assigned to the 'marray' property.")
+        raise ValueError(
+            "Only objects supporting the array interface can be assigned to the 'marray' property."
+        )
     o = other.__array_interface__
     s = self.__array_interface__
-    if o["shape"] != s["shape"] or o["typestr"] != s["typestr"] or o["data"] != s["data"]:
-        raise ValueError("Assignment to the 'marray' property is restricted. Left and right-hand side must be identical.")
+    if (
+        o["shape"] != s["shape"]
+        or o["typestr"] != s["typestr"]
+        or o["data"] != s["data"]
+    ):
+        raise ValueError(
+            "Assignment to the 'marray' property is restricted. Left and right-hand side must be identical."
+        )
     # Assume that the data has been changed in the meantime.
     self.notify_object_changed()
 
+
 # For backward compatibility with OVITO 2.9.0:
 Property.marray = property(_Property_marray, _Property_marray_assign)
 Property.get_type_by_id = lambda self, id: self.type_by_id(id)

ovito/data/_property_container.py

@@ -5,17 +5,20 @@ import warnings
 from typing import Optional, Union
 import numpy
 import numpy.typing
-
 from . import Property, PropertyContainer
 
 # Give the PropertyContainer class a dict-like interface for accessing properties by name:
 collections.abc.Mapping.register(PropertyContainer)
 
+
 # Implementation of the printing method for the PropertyContainer class.
 def _PropertyContainer__str__(self):
     return str(dict(self))
+
+
 PropertyContainer.__str__ = _PropertyContainer__str__
 
+
 # Assigns the property to the container.
 # This is needed to make statements of the following kind work:
 #
@@ -28,69 +31,106 @@ PropertyContainer.__str__ = _PropertyContainer__str__
 # invoking this __setitem__() special method.
 def _PropertyContainer__setitem__(self, key, value):
     if not isinstance(value, Property):
-        raise ValueError("Expected a Property object. PropertyContainer only accepts Property objects as dictionary values.")
-    if key.endswith('_'):
+        raise ValueError(
+            "Expected a Property object. PropertyContainer only accepts Property objects as dictionary values."
+        )
+    if key.endswith("_"):
         key = key[:-1]
     if value.name != key:
-        raise ValueError("Can only assign a Property whose name matches the key string. Consider using PropertyContainer.create_property() method instead.")
+        raise ValueError(
+            "Can only assign a Property whose name matches the key string. Consider using PropertyContainer.create_property() method instead."
+        )
     # Accept only the existing property as new dictionary value:
     if self.get(key) is not value:
-        raise ValueError("Can only re-assign an existing Property instance to the PropertyContainer but not a new instance. Consider using PropertyContainer.create_property() method instead if you want to assign a new property or replace the values of an existing property in the container.")
+        raise ValueError(
+            "Can only re-assign an existing Property instance to the PropertyContainer but not a new instance. Consider using PropertyContainer.create_property() method instead if you want to assign a new property or replace the values of an existing property in the container."
+        )
     # The following check is not needed as long as we only accept the existing property:
-    #if not self.is_safe_to_modify:
+    # if not self.is_safe_to_modify:
     #    raise ValueError("Property assignment is only possible for a container that itself is mutable. "
     #                    "Make sure you are working with a mutable version of the {} object.".format(self.__class__.__name__))
+
+
 PropertyContainer.__setitem__ = _PropertyContainer__setitem__
 
+
 # Removes the property with the given name from the container.
 def _PropertyContainer__delitem__(self, key):
     for p in self.properties:
         if p.name == key:
             self._remove_property(p)
             return
-    raise KeyError(f"{self.__class__.__name__} data object does not contain the property '{key}'.")
+    raise KeyError(
+        f"{self.__class__.__name__} data object does not contain the property '{key}'."
+    )
+
+
 PropertyContainer.__delitem__ = _PropertyContainer__delitem__
 
+
 # Returns the list of names of all properties in the PropertyContainer.
 def _PropertyContainer_keys(self):
     return collections.abc.KeysView(self)
+
+
 PropertyContainer.keys = _PropertyContainer_keys
 
+
 # Returns the list of name-property pairs in the PropertyContainer.
 def _PropertyContainer_items(self):
     return collections.abc.ItemsView(self)
+
+
 PropertyContainer.items = _PropertyContainer_items
 
+
 # Returns the list Property objects in the PropertyContainer.
 def _PropertyContainer_values(self):
     return self.properties
+
+
 PropertyContainer.values = _PropertyContainer_values
 
+
 # Internal helper function for registering standard property accessor fields for a PropertyContainer subclass.
-def create_property_accessor(property_name, doc = None):
+def create_property_accessor(property_name, doc=None):
     base_property_name = property_name
     # Remove the leading underscore to get the actual property name.
-    if base_property_name.endswith('_'):
+    if base_property_name.endswith("_"):
         base_property_name = base_property_name[:-1]
+
         def getter(self):
             return self.get_(base_property_name)
+
     else:
+
         def getter(self) -> Optional[Property]:
             return self.get(property_name)
+
     def setter(self, val):
         # Detect trivial case where the property object is assigned to itself:
-        if isinstance(val, Property) and val in self.properties and val.name == base_property_name:
+        if (
+            isinstance(val, Property)
+            and val in self.properties
+            and val.name == base_property_name
+        ):
             return
         self.create_property(base_property_name, data=val)
+
     return property(getter, setter, doc=doc)
+
+
 PropertyContainer._create_property_accessor = staticmethod(create_property_accessor)
 
+
 # Implementation of the PropertyContainer.create_property() method.
-def _PropertyContainer_create_property(self,
-                                       name: str,
-                                       dtype: Optional[numpy.typing.DTypeLike] = None,
-                                       components: Optional[Union[int, collections.abc.Sequence[str]]] = None,
-                                       data: Optional[numpy.typing.ArrayLike] = None) -> Property:
+def _PropertyContainer_create_property(
+    self,
+    name: str,
+    dtype: Optional[numpy.typing.DTypeLike] = None,
+    components: Optional[Union[int, collections.abc.Sequence[str]]] = None,
+    data: Optional[numpy.typing.ArrayLike] = None,
+) -> Property:
     """
     Adds a new property with the given *name* to the container and optionally initializes its element-wise values with *data*.
     If a property with the given *name* already exists in the container, that existing property is returned
@@ -113,6 +153,8 @@ def _PropertyContainer_create_property(self,
       * :py:attr:`SurfaceMesh.vertices <ovito.data.SurfaceMesh.vertices>`: :ref:`List of standard mesh vertex properties <surface-mesh-vertex-properties-list>`
       * :py:attr:`SurfaceMesh.faces <ovito.data.SurfaceMesh.faces>`: :ref:`List of standard mesh face properties <surface-mesh-face-properties-list>`
       * :py:attr:`SurfaceMesh.regions <ovito.data.SurfaceMesh.regions>`: :ref:`List of standard mesh region properties <surface-mesh-region-properties-list>`
+      * :py:class:`~ovito.data.Vectors`: :ref:`List of standard vector properties <vectors-properties-list>`
+      * :py:class:`~ovito.data.Lines`: :ref:`List of standard line properties <lines-properties-list>`
 
     The length of the provided *data* array must match the number of elements in the container, which is given by :py:attr:`PropertyContainer.count`.
     If the property to be created is a vectorial property (having :math:`M>1` components), the initial data
@@ -182,29 +224,43 @@ def _PropertyContainer_create_property(self,
 
     if property_type != 0:
         if component_count is not None:
-            raise ValueError(f"'{property_name}' is the name of a standard property. When creating such a predefined property with a fixed data layout, you may not exlicitly specify the component count or list of vector components.")
+            raise ValueError(
+                f"'{property_name}' is the name of a standard property. When creating such a predefined property with a fixed data layout, you may not explicitly specify the component count or list of vector components."
+            )
         if dtype is not None:
-            raise ValueError(f"'{property_name}' is the name of a standard property. When creating such a predefined property with a fixed data layout, you may not explicitly specify a data type.")
+            raise ValueError(
+                f"'{property_name}' is the name of a standard property. When creating such a predefined property with a fixed data layout, you may not explicitly specify a data type."
+            )
     else:
         if dtype is None:
             if data is None:
-                raise ValueError("Must provide either a 'data' array or a data type (dtype).")
+                raise ValueError(
+                    "Must provide either a 'data' array or a data type (dtype)."
+                )
         if data is not None:
             data = numpy.asanyarray(data)
         elif component_count is None:
             component_count = 1
         if component_count is None:
             if data.ndim < 1 or data.ndim > 2:
-                raise ValueError("Provided data array must be either 1 or 2-dimensional (or specify no. of components explicitly)")
-            component_count = data.shape[1] if data.ndim==2 else 1
+                raise ValueError(
+                    "Provided data array must be either 1 or 2-dimensional (or specify no. of components explicitly)"
+                )
+            component_count = data.shape[1] if data.ndim == 2 else 1
         if dtype is None:
             dtype = data.dtype
         if component_count < 1:
-            raise ValueError(f"Invalid number of vector components specified for a user-defined property: {component_count}")
+            raise ValueError(
+                f"Invalid number of vector components specified for a user-defined property: {component_count}"
+            )
         if not property_name:
-            raise ValueError(f"Invalid name for a property: '{property_name}'. Property name must not be empty.")
-        if '.' in property_name:
-            raise ValueError(f"Invalid name for a property: '{property_name}'. Name contains illegal character '.'")
+            raise ValueError(
+                f"Invalid name for a property: '{property_name}'. Property name must not be empty."
+            )
+        if "." in property_name:
+            raise ValueError(
+                f"Invalid name for a property: '{property_name}'. Name contains illegal character '.'"
+            )
 
         # Translate data type from Python to Qt metatype id.
         if dtype in (int, numpy.int32):
@@ -218,7 +274,9 @@ def _PropertyContainer_create_property(self,
         elif dtype in (float, numpy.float64):
             dtype = Property.DataType.Float64
         else:
-            raise TypeError("Invalid property dtype. Supported dtypes are: 'int', 'int8', 'int32', 'int64', 'float', 'float32', and 'float64'.")
+            raise TypeError(
+                "Invalid property dtype. Supported dtypes are: 'int', 'int8', 'int32', 'int64', 'float', 'float32', and 'float64'."
+            )
 
         # Validate user-defined property name and component names.
         try:
@@ -230,40 +288,72 @@ def _PropertyContainer_create_property(self,
             warnings.warn(str(exc), DeprecationWarning, stacklevel=2)
 
     # Check whether property already exists in the container.
-    existing_prop = self.get_standard_property(property_type) if property_type != 0 else self.get_user_property(property_name)
+    existing_prop = (
+        self.get_standard_property(property_type)
+        if property_type != 0
+        else self.get_user_property(property_name)
+    )
 
     if existing_prop is None:
 
-        if data is not None and isinstance(data, collections.abc.Sized) and (not isinstance(data, numpy.ndarray) or data.ndim != 0):
+        if (
+            data is not None
+            and isinstance(data, collections.abc.Sized)
+            and (not isinstance(data, numpy.ndarray) or data.ndim != 0)
+        ):
             element_count_hint = len(data)
         else:
             element_count_hint = self.count
 
         # If property does not exist yet in the container, create and add a new Property instance.
         if property_type != 0:
-            prop = self.create_standard_property(property_type, data, element_count_hint)
+            prop = self.create_standard_property(
+                property_type, data, element_count_hint
+            )
         else:
-            prop = self.create_user_property(property_name, dtype, component_count, data, element_count_hint, component_names)
+            prop = self.create_user_property(
+                property_name,
+                dtype,
+                component_count,
+                data,
+                element_count_hint,
+                component_names,
+            )
     else:
         # Make sure the data layout of the existing property is compatible with the requested layout.
-        if component_count is not None and existing_prop.component_count != component_count:
-            raise ValueError(f"Existing property '{existing_prop.name}' has {existing_prop.component_count} vector component(s), but {component_count} component(s) have been requested for the new property.")
+        if (
+            component_count is not None
+            and existing_prop.component_count != component_count
+        ):
+            raise ValueError(
+                f"Existing property '{existing_prop.name}' has {existing_prop.component_count} vector component(s), but {component_count} component(s) have been requested for the new property."
+            )
         if dtype is not None and existing_prop.data_type != dtype:
             from ovito.qt_compat import QtCore
-            raise ValueError(f"Existing property '{existing_prop.name}' has data type '{QtCore.QMetaType.typeName(existing_prop.data_type)}', but data type '{QtCore.QMetaType.typeName(dtype)}' has been requested for the new property.")
+
+            raise ValueError(
+                f"Existing property '{existing_prop.name}' has data type '{QtCore.QMetaType.typeName(existing_prop.data_type)}', but data type '{QtCore.QMetaType.typeName(dtype)}' has been requested for the new property."
+            )
 
         # Adjust container's element count to the provided data array length in case the count is still zero (the default).
-        if data is not None and hasattr(data, '__iter__') and self.count == 0:
+        if data is not None and hasattr(data, "__iter__") and self.count == 0:
             self.count = len(data)
             # Note: Have to look up the property in the container again now, because changing the element count likely replaces all property objects with copies.
-            existing_prop = self.get_standard_property(property_type) if property_type != 0 else self.get(property_name)
+            existing_prop = (
+                self.get_standard_property(property_type)
+                if property_type != 0
+                else self.get(property_name)
+            )
 
         # Make a copy of the existing property if necessary so that we can safely modify it. Then overwrite its contents if the user has provided new values.
         prop = self._assign_property_contents(existing_prop, data)
 
     return prop
+
+
 PropertyContainer.create_property = _PropertyContainer_create_property
 
+
 # Implementation of the PropertyContainer.delete_elements() method.
 def _PropertyContainer_delete_elements(self, mask: numpy.typing.ArrayLike):
     """
@@ -281,11 +371,16 @@ def _PropertyContainer_delete_elements(self, mask: numpy.typing.ArrayLike):
     The effect of this statement is the same as for applying the :py:class:`~ovito.modifiers.DeleteSelectedModifier` to the particles list.
     """
     mask_arr = numpy.asanyarray(mask)
-    if mask_arr.shape != (self.count, ):
-        raise ValueError(f"Mask array must be a 1-d array of length {self.count}, matching the element count in the PropertyContainer.")
+    if mask_arr.shape != (self.count,):
+        raise ValueError(
+            f"Mask array must be a 1-d array of length {self.count}, matching the element count in the PropertyContainer."
+        )
     return self._delete_elements(mask_arr)
+
+
 PropertyContainer.delete_elements = _PropertyContainer_delete_elements
 
+
 # Implementation of the PropertyContainer.delete_indices() method.
 def _PropertyContainer_delete_indices(self, indices: collections.abc.Iterable[int]):
     """
@@ -300,4 +395,83 @@ def _PropertyContainer_delete_indices(self, indices: collections.abc.Iterable[in
         :lines: 25-25
     """
     return self._delete_indices(indices)
+
+
 PropertyContainer.delete_indices = _PropertyContainer_delete_indices
+
+
+def _property_append(
+    self,
+    new_row: collections.abc.Mapping[str, numbers.Number | collections.abc.Sequence[numbers.Number]],
+    strict: bool = True,
+) -> int:
+    """
+    Appends a new row of data to the end of the :py:class:`PropertyContainer` by incrementing the :py:attr:`count` by one.
+    The data of the new element is provided as a dictionary of key-value pairs, where the keys are the property names in the container and the values are the corresponding property values.
+    If the container type does not support appending elements, a ``RuntimeError`` is raised.
+
+    :param new_row: A dictionary mapping property names to their values for the new row.
+    :param strict: If set to ``True`` (default), a strict checking of the keys in *new_row* is performed.
+    :returns: The zero-based index of the newly added row.
+
+    When the `strict` parameter is set to ``True`` (default), the dictionary keys must match the container's property names exactly.
+    In other words, you have to specify a value for every existing property in the container (and *only* those properties).
+    If any keys are missing or extra, a ``KeyError`` is raised.
+
+    When `strict` is set to ``False``:
+
+        * Missing keys are ignored, and the corresponding property values are initialized to 0.
+        * For extra keys, new properties are added to the container and initialized to 0 for all existing elements.
+        * The *dtype* and number of vector components of new properties are inferred from the provided values.
+
+    Example usage of the :py:meth:`!append` method:
+
+    .. literalinclude:: ../example_snippets/property_container.py
+        :lines: 60-73
+    """
+
+    # Check that this container support item appending.
+    self.check_appendability()
+
+    if not isinstance(new_row, collections.abc.Mapping):
+        raise TypeError("new_row must be a mapping (dict-like object).")
+
+    # Validate keys
+    if strict and set(new_row.keys()) != set(self.keys()):
+        raise KeyError(
+            f"In strict mode, keys provided in the new_row dictionary must match keys in the PropertyContainer exactly. The keys in the PropertyContainer are: {sorted(list(self.keys()))}. Alternatively, you can set the strict parameter to False."
+        )
+
+    # Extend the current container by 1
+    self.count += 1
+
+    try:
+        # Transfer the data
+        for key, value in new_row.items():
+            prop = self.get_(key, require=False)
+            if prop is None:
+                # Insert new property by key
+                if self.standard_property_type_id(key) != 0:
+                    prop = self.create_property(key)
+                else:
+                    if isinstance(value, collections.abc.Sequence):
+                        components = len(value)
+                        if components == 0:
+                            raise ValueError(
+                                "Cannot create a property with zero components."
+                            )
+                        itemType = type(value[0])
+                    else:
+                        itemType = type(value)
+                        components = 1
+                    prop = self.create_property(key, itemType, components=components)
+            # Set the value of the last element
+            prop[-1] = value
+    except Exception:
+        # Reset the count if anything went wrong
+        self.count -= 1
+        # Re-raise the exception
+        raise
+    return self.count - 1
+
+PropertyContainer.append = _property_append

ovito/io/ase/__init__.py

@@ -121,7 +121,7 @@ def ase_to_ovito(atoms: 'ase.atoms.Atoms', data_collection: Optional[ovito.data.
             tarray[i] = types.add_type_name(sym, particles).id
 
     # Check for computed properties - forces, energies, stresses
-    calc = atoms.get_calculator()
+    calc = atoms.calc if hasattr(atoms, "calc") else atoms.get_calculator() # get_calculator() is deprecated since ASE 3.20.0
     if calc is not None:
         for name, ptype in [('forces', 'Force'),
                             ('energies', 'Potential Energy'),

ovito/pipeline/__init__.pyi

@@ -22,6 +22,7 @@ import ovito.modifiers
 from ovito import ArrayLike
 import enum
 import abc
+import os
 from dataclasses import dataclass
 
 @dataclass(kw_only=True)
@@ -304,7 +305,7 @@ A typical use case is assigning the radii and names to particle types loaded fro
   pipeline.modifiers.append(setup_atom_types)
 ```"""
 
-    def load(self, location: Union[str, Sequence[str]], **params: Any) -> None:
+    def load(self, location: Union[str, os.PathLike, Sequence[str]], **params: Any) -> None:
         """Sets a new input file, from which this pipeline source will retrieve its data.
 
 The function accepts additional keyword arguments, which are forwarded to the format-specific file reader

ovito/pipeline/_modifier_interface.py

@@ -58,7 +58,7 @@ class ModifierInterface(traits.api.HasTraits):
                 """
                 return super().compute(frame)
 
-    # Event trait is is fired whenver the number of trajectory frames the modifier generates changes.
+    # Event trait is is fired whenever the number of trajectory frames the modifier generates changes.
     _trajectory_length_changed_event = traits.api.Event(descr='Requests recomputation of the number of output animation frames')
 
     def notify_trajectory_length_changed(self):

ovito/pipeline/_pipeline_source_interface.py

@@ -28,7 +28,7 @@ class PipelineSourceInterface(traits.api.HasTraits):
 
     """
 
-    # Event trait is is fired whenver the number of trajectory frames the source generates changes.
+    # Event trait is is fired whenever the number of trajectory frames the source generates changes.
     _trajectory_length_changed_event = traits.api.Event(descr='Requests recomputation of the number of animation frames')
 
     def notify_trajectory_length_changed(self):

{ovito-3.14.0.dist-info → ovito-3.14.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ovito
-Version: 3.14.0
+Version: 3.14.1
 Summary: A scientific data visualization and analysis software for particle-based simulations
 Author-email: "OVITO GmbH, Germany" <mail@ovito.org>
 License-Expression: MIT

{ovito-3.14.0.dist-info → ovito-3.14.1.dist-info}/RECORD

@@ -44,7 +44,7 @@ ovito/_extensions/scripts/readers/__init__.py,sha256=1p3M7BMfAU-gHAESvZn8HvskfMT
 ovito/_extensions/scripts/writers/ASE Trajectory.py,sha256=qwdGDmXCHzJGOrjgU_YzD6i260CQM0J8-9dHZiojrjo,1555
 ovito/_extensions/scripts/writers/__init__.py,sha256=KLnPEbV6yq8oKwmyOSJttDez2hFBGVme7YAW26a20AQ,416
 ovito/data/__init__.py,sha256=GeCW_PAQWPeQI60agPJm1vgIgcRG6XkAKng_OdaJGtM,2186
-ovito/data/__init__.pyi,sha256=kaE8yZaJutsV6ewtGaWQzD5JLCrE89JEBbgmu0LiiCw,263852
+ovito/data/__init__.pyi,sha256=zAPxZDiEcbPl9RYZTJfBJ4b7ZxLmpDDnGbxvLFScQs4,266332
 ovito/data/_bonds_class.py,sha256=tMzpLk0HoiKLEMhXd_8enURg8ir-xYVnsEEE739b3rs,4351
 ovito/data/_cutoff_neighbor_finder.py,sha256=Qg885pSSL--wqQuePIIEPE-CVNcVhpIs1ECXXS7Jd5U,10686
 ovito/data/_data_collection.py,sha256=pThm3xXkRHjMHMxnM1zqJnAOXc5NjlPEjMPLfiiCLFM,12675
@@ -54,8 +54,8 @@ ovito/data/_lines.py,sha256=2YMpyI-NAK2ypdTOZymyAlHOx8nCTZrqkl3hs1h0DJ4,3811
 ovito/data/_nearest_neighbor_finder.py,sha256=Y6noThJEAvZZeCKUbCMkTCq1w9PJ7ESxRERCcakQ2UY,10928
 ovito/data/_ovito_ndarray_adapter.py,sha256=IN3ohPIV5VKSSx9ktqkE5fiSL5l8av7BwBJUgPOVxSY,8439
 ovito/data/_particles_class.py,sha256=MBGadUCnMoyk9TU9M2EdFv7xxlvfhvLx0d7O9XD3oQs,14836
-ovito/data/_property_class.py,sha256=TqTBLsSD7ePc-HwXaCXP6IlrUkxTeyS58LR6b7D0RzU,1751
-ovito/data/_property_container.py,sha256=1agUBSHBGZJc2Btb3EFkANfPI4AcLxmOAKrmckcYdt4,17390
+ovito/data/_property_class.py,sha256=0CxLWIqy2lN890MQNWmw6qAHizv4t6ssWKKV9gJQiLw,1848
+ovito/data/_property_container.py,sha256=_tBMWC3F4BH_6s3ia8bMQ4M91Nc0WZcFxQPxlhr4h6A,21977
 ovito/data/_ptm_neighbor_finder.py,sha256=9D8GJQYIc-P3rZtoKQ3IttawN4iKUBKCo6xzlEK5dzY,3414
 ovito/data/_simulation_cell.py,sha256=OaIlJCQczYPkIgINYR9_wZ2zI5USVM-tOHhzgxgNteY,7408
 ovito/data/_vectors.py,sha256=cV5-S1WIlXmVUKki5sziGqCDxDx6xIkoBRdhgM8DFh8,3060
@@ -71,7 +71,7 @@ ovito/io/_export_file_func.py,sha256=jw6zV9ZpfkSSMtjRw6Dpw8RLdHz4ll7_3PWwsAIyyb0
 ovito/io/_file_reader_interface.py,sha256=f4J9KKB3W5rMmOoZ28xBlO4uBnUJ9fhg9r1SydOj088,5895
 ovito/io/_file_writer_interface.py,sha256=WzZGjatNPeZAnIo6QaWoI7jScr3OjKZ4FHa82yQtZu0,6264
 ovito/io/_import_file_func.py,sha256=LVWibl2r_AlqsADajppokxZbvEiONlCrIAf-5YEiuxE,12003
-ovito/io/ase/__init__.py,sha256=ifJtaXGiEDHR_4KOmulg5n54pe0pxdncH0_p7S2yIrw,6838
+ovito/io/ase/__init__.py,sha256=UAB4Xkuo7qT3ZCbiWsefqSeWUGAdijrTH9H27-D1w-k,6930
 ovito/io/ase/__init__.pyi,sha256=899gDlEHWlTph06E9Rkklp4IB7hEuQ4N-WsamCsHVgY,3010
 ovito/io/lammps/__init__.py,sha256=exssf6Xxky-7j0p8MbmG8wfVpJ1hf1wHseSTAu3B0Kk,5652
 ovito/io/lammps/__init__.pyi,sha256=Cek7_UDBWHmwMG8-KYAp_WFNCzHyHakh5sWdL7eCDAU,3766
@@ -104,18 +104,18 @@ ovito/nonpublic/_lammps_data_io.py,sha256=NchvGhkU5OBx1pqkPaFjay3LbwGNK2mVe6HD1A
 ovito/nonpublic/_render_settings.py,sha256=4ZE7jgzhEADG1wH-izyIQhdFZ_9uL4bxXfvUcon27mQ,1858
 ovito/nonpublic/_viewport_configuration.py,sha256=V7XMWPuE8yg8Ol4WU5HZEpbCsSHXyyhnKhGstS85Gjg,658
 ovito/pipeline/__init__.py,sha256=nQX0UwLcpei7VnWQsWZM_S8EKDYNf33GUX6Yjlb_XZI,1321
-ovito/pipeline/__init__.pyi,sha256=DAZqaIH1nGkV6cy81sHbzLo33MtDrRkjn0LPxWKGveg,51475
+ovito/pipeline/__init__.pyi,sha256=2Y0rxyjxRmWEJyWpvYprvPtCb-na0XrfCI_MbxP8gj4,51499
 ovito/pipeline/_file_source.py,sha256=aUbT-O7ZUrRUnx0xXJS-SCFimUjie-APtw7iuWVUFFA,7079
-ovito/pipeline/_modifier_interface.py,sha256=8-1nZ_6cmFZm95mYdAgkao0srIFAZPor8Vp8o_0OLuQ,11745
+ovito/pipeline/_modifier_interface.py,sha256=Pm5fzuforfykCGDY8L5fD2LVAtGZAILCrCxa7k6ejHc,11746
 ovito/pipeline/_pipeline_class.py,sha256=cFa7zNwhHuYX7g8O7pAqV1bmGaffgsjkJ8ZP7J54XMk,14077
 ovito/pipeline/_pipeline_node.py,sha256=I5PvVGUzZJj2bAjyv3QegJOD8q1h-mcuzeZV52XavSk,1636
-ovito/pipeline/_pipeline_source_interface.py,sha256=kKwOn-vDUvKPuCYcQrSqBoo389VTXcl29x72uqRWymw,4093
+ovito/pipeline/_pipeline_source_interface.py,sha256=FY3bb_1VLR6643arpvuZ0G3SF6ZM9tE8Rm366TLxSbo,4094
 ovito/plugins/OpenImageDenoise.dll,sha256=r0u9mea3x2E23nPIFQeQaWqtSssyU0CgoWcidHCgasg,85504
 ovito/plugins/OpenImageDenoise_core.dll,sha256=fM5YYT_ntNcOgI7Tm7GHaBZ_m3nC05-hi1wx0ewBpf8,47530496
 ovito/plugins/OpenImageDenoise_device_cpu.dll,sha256=27daHquP9s7Q-bziDF199VSSkM10Z4GDrrXcID6Vg7g,494592
 ovito/plugins/__init__.py,sha256=dpdiBpNwzk02ljt69MvY3haQAsMt1hiP9Xx91OkAxqM,5764
 ovito/plugins/anari.dll,sha256=8NpDkp2DdOWrwuqjlCEckxedcNrUB_beg-XTMbQ98BY,41984
-ovito/plugins/anari_library_visrtx.dll,sha256=qxiDbOJiE4_J9i9bxDWlja0ycvP6kPlVhuhupUaLCvM,54048768
+ovito/plugins/anari_library_visrtx.dll,sha256=hS99lUh6XBMLTXHLSMvbmgS507pCJ05AyoaOxvZknnM,54049280
 ovito/plugins/avcodec-61.dll,sha256=WzSrZWjyP0nL27M70ubotelv06y-AQvIGzTal8_6Fn8,7873024
 ovito/plugins/avfilter-10.dll,sha256=Ns7CRa7UNhIl6POS2ovXtM5osIxtaCDTGsIzcBifXFU,4075520
 ovito/plugins/avformat-61.dll,sha256=MNGEitFbEe0y2oL0ZnZyaPC3qXLKQfgH5yoBwsaJXRw,2299904
@@ -124,8 +124,8 @@ ovito/plugins/cudart64_12.dll,sha256=wsmpwiqby6kOJhgllog2eHszEDgEeiZ3DP-3pYPCg0Q
 ovito/plugins/embree4.dll,sha256=QNKxXSq3jb0-iwSzSRf4OnBzDRG7ADGiX5ATif-n2fM,25335296
 ovito/plugins/hdf5.dll,sha256=oMyjRZsd9XDfVIrlV4ORALaPHbUmC2O7f6gCY0B6VTY,3338240
 ovito/plugins/hdf5_hl.dll,sha256=Dz4WdzP5izgt7Rh6j6vGpAXw5MNZpzpeGQVl0fovGUM,121344
-ovito/plugins/libcrypto-3-x64.dll,sha256=tNZ0LV_MOaRxnv5LMkBmta1m3p6RWQwFpvRfVFtNfGU,5235712
-ovito/plugins/libssl-3-x64.dll,sha256=4RxbdtyufaXEPdnYhmWw6DZ88JT_9JmXJvypfeMrZwk,781824
+ovito/plugins/libcrypto-3-x64.dll,sha256=JH0BsKnolaSZV9PxPMeZtNnUvmWSAA_BFyVtxYaXabs,5237760
+ovito/plugins/libssl-3-x64.dll,sha256=iVkqbrFCGvtIa1ayyh06jHRsKYq_IbAK3D-8i_txyeo,780800
 ovito/plugins/netcdf.dll,sha256=1DQNxVRkxf6izmIuEQ_LG93twsrP42Pw3NufiUMYK08,1034240
 ovito/plugins/openvkl.dll,sha256=PUxCiHBsqIiuU51PJFht8phJswiaMsLvt1kwnTMd3S0,193024
 ovito/plugins/openvkl_module_cpu_device.dll,sha256=ZfalKyCv0Sdi3_M564bn6uD4XcRlx3vETDrUAtdH5S4,26112
@@ -134,9 +134,9 @@ ovito/plugins/openvkl_module_cpu_device_8.dll,sha256=t7F5YkyYjy0Fc3mrRsBjorY5Rj-
 ovito/plugins/ospray.dll,sha256=dqN09zQerBAoI0_w4tuy_oKd0k_9ZBjS4zVCw1ob_tQ,211456
 ovito/plugins/ospray_module_cpu.dll,sha256=S06HMaalVTj8GDcdtAgbG7qSoY3clcnrmkBxOgsA0YY,9701376
 ovito/plugins/ospray_module_denoiser.dll,sha256=3I2ysZBqqKjFO13HI_evkbwZphndT16AfSWdmyoY7Ck,53760
-ovito/plugins/ovito_bindings.pyd,sha256=tKYdSiDlSHqHAkrXapx2da-nHXJdMU1WSrTUKPQCDGA,21102080
+ovito/plugins/ovito_bindings.pyd,sha256=VEcSiBaPvZCD1RaxrdcDv1dBSwU8pI22MsHIAnaRFz4,21118976
 ovito/plugins/rkcommon.dll,sha256=FP8ZSmMde6BuwCi7UQRYtX5hjK8h2YSRewBrbgXjEps,136192
-ovito/plugins/ssh.dll,sha256=_l3Dcr7qlekHEShaI4T3jmcoKqR5UY9r5_64WaNF0KQ,346624
+ovito/plugins/ssh.dll,sha256=9tJOHv7xPJezqDSx72Lh6pV99rtu9Rj_UtQqTlsCkFE,350208
 ovito/plugins/swresample-5.dll,sha256=IT-mpgX9mvZhWPmZ5z-3BQlA5082Qa-6QGSSaoyo34Y,230912
 ovito/plugins/swscale-8.dll,sha256=s5tFydFqpB4fsUdr6xbf31os9-Bp0kWU2Yn_e1yZUzA,744448
 ovito/plugins/tbb12.dll,sha256=YmmCLrELneLmOBL9UrlsTZPVrVODV2AZL1yJLjfY5S0,339336
@@ -151,23 +151,23 @@ ovito/vis/_dislocation_vis.py,sha256=fqdALxEFKi4g7PxpFm4N5ZOUyvT8OVrDDwUHbohjfkQ
 ovito/vis/_viewport.py,sha256=daqHwCDdpeorqWu0yjRjXnBdJQFlHHnfmywKdJPO-pI,14498
 ovito/vis/_viewport_create_jupyter_widget.py,sha256=v7oSYt9Jd0Yc5-fCEm7mWjNduIKSl29Xb4KKmxe8OiQ,632
 ovito/vis/_viewport_overlay_interface.py,sha256=qTUSpouKA6sEvboGLUnHln54T4335_DG1d4P6HOeq9M,26673
-ovito-3.14.0.data/data/etc/jupyter/nbconfig/notebook.d/jupyter-ovito.json,sha256=ur_rRIOdKiN6HHcJnwSqJmL3z02Qrri7AfFSwTEER3Y,78
-ovito-3.14.0.data/data/share/jupyter/labextensions/jupyter-ovito/package.json,sha256=lSzylvZ9COm1Nk3gNmDsG2iPBCMEr7TWiL2W_3EFTes,5356
-ovito-3.14.0.data/data/share/jupyter/labextensions/jupyter-ovito/static/212.a91d8c3b2f0512f1a27a.js,sha256=rVqO1EEpTwF2Wm-TDFdp3rZbpUGco4vaSMifpto_IS4,646723
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