metatensor-core 0.2.4__tar.gz → 0.2.6__tar.gz

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/CMakeLists.txt

@@ -14,7 +14,7 @@ set(METATENSOR_CORE_SOURCE_DIR "" CACHE PATH "Path to the sources of metatensor-
 
 file(REMOVE ${CMAKE_INSTALL_PREFIX}/_external.py)
 
-set(REQUIRED_METATENSOR_VERSION "0.2.4")
+set(REQUIRED_METATENSOR_VERSION "0.2.6")
 if(${METATENSOR_CORE_PYTHON_USE_EXTERNAL_LIB})
     # when building a source checkout, update version to include git information
     # this will not apply when building a sdist

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: metatensor-core
-Version: 0.2.4
+Version: 0.2.6
 Summary: Python bindings for metatensor
 Author: Guillaume Fraux, Rohit Goswami, Philip Loche, Filippo Bigi, Joseph W. Abbott, Davide Tisi, Alexander Goscinski, Michele Ceriotti
 License-Expression: BSD-3-Clause

metatensor_core-0.2.6/git_version_info

@@ -0,0 +1,2 @@
+0
+git.5e6db1f

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/_block.py

@@ -325,7 +325,7 @@ class TensorBlock:
         header = f"<div><strong>{class_name}</strong>{rest}</div>"
         hr = "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>"
 
-        return header + hr + body
+        return header + "\n" + hr + "\n" + body
 
     def __eq__(self, other):
         from metatensor.operations import equal_block

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/_c_lib.py

@@ -1,8 +1,9 @@
+import ctypes
 import os
 import re
 import sys
 from collections import namedtuple
-from ctypes import cdll
+from ctypes import cdll, wintypes
 
 from ._c_api import setup_functions
 from ._data._extract import ExternalCpuArray, register_external_data_wrapper
@@ -43,8 +44,16 @@ class LibraryFinder(object):
 
     def __call__(self):
         if self._cached_dll is None:
-            path = _lib_path()
-            self._cached_dll = cdll.LoadLibrary(path)
+            # if the library is already loaded in the current process, use this one
+            # instead of loading a second, independent copy of it
+            dll = _already_loaded(_lib_name())
+            if dll is None:
+                path = _lib_path()
+                dll = cdll.LoadLibrary(path)
+            else:
+                path = "<already loaded in the current process>"
+
+            self._cached_dll = dll
             setup_functions(self._cached_dll)
 
             # initial setup, disable printing of the error in case of panic
@@ -66,6 +75,50 @@ class LibraryFinder(object):
         return self._cached_dll
 
 
+def _lib_name():
+    """Name of the metatensor shared library on the current platform"""
+    if sys.platform.startswith("darwin"):
+        return "libmetatensor.dylib"
+    elif sys.platform.startswith("linux"):
+        return "libmetatensor.so"
+    elif sys.platform.startswith("win"):
+        return "metatensor.dll"
+    else:
+        raise ImportError("Unknown platform. Please edit this file")
+
+
+def _already_loaded(name):
+    """
+    Check if the library with the given ``name`` is already loaded in the current
+    process, and return the corresponding ``CDLL`` if it is. This makes sure we share
+    the global state of the library (error buffers, registered data origins, ...) with
+    whoever loaded it first, instead of using a second, independent copy of the library.
+
+    Returns ``None`` if the library is not already loaded.
+    """
+    if sys.platform.startswith("win"):
+        kernel32 = ctypes.WinDLL("kernel32", use_last_error=True)
+        kernel32.GetModuleHandleW.restype = wintypes.HMODULE
+        kernel32.GetModuleHandleW.argtypes = [wintypes.LPCWSTR]
+
+        handle = kernel32.GetModuleHandleW(name)
+        if not handle:
+            return None
+
+        return ctypes.CDLL(name, handle=handle)
+    else:
+        # RTLD_NOLOAD gives us a handle if the library is already loaded, and fails
+        # instead of loading it otherwise.
+        RTLD_NOLOAD = getattr(os, "RTLD_NOLOAD", None)
+        if RTLD_NOLOAD is None:
+            return None
+
+        try:
+            return ctypes.CDLL(name, mode=RTLD_NOLOAD | os.RTLD_LOCAL)
+        except OSError:
+            return None
+
+
 def _lib_path():
     try:
         # check if we are using an externally-provided version of the shared library
@@ -76,17 +129,11 @@ def _lib_path():
         pass
 
     # otherwise load from the local installation
-    if sys.platform.startswith("darwin"):
-        windows = False
-        path = os.path.join(_HERE, "lib", "libmetatensor.dylib")
-    elif sys.platform.startswith("linux"):
-        windows = False
-        path = os.path.join(_HERE, "lib", "libmetatensor.so")
-    elif sys.platform.startswith("win"):
-        windows = True
-        path = os.path.join(_HERE, "bin", "metatensor.dll")
+    windows = sys.platform.startswith("win")
+    if windows:
+        path = os.path.join(_HERE, "bin", _lib_name())
     else:
-        raise ImportError("Unknown platform. Please edit this file")
+        path = os.path.join(_HERE, "lib", _lib_name())
 
     if os.path.isfile(path):
         if windows:

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/_html.py

@@ -61,7 +61,7 @@ def labels_html(
         for width in widths:
             result.append(f'<col style="width: {width}ch;">')
         result.append("</colgroup>")
-        return "".join(result)
+        return "\n".join(result)
 
     def _tbody_html(rows) -> str:
         result = ["<tbody>"]
@@ -71,7 +71,7 @@ def labels_html(
                 result.append(f"<td style='text-align: center;'>{value}</td>")
             result.append("</tr>")
         result.append("</tbody>")
-        return "".join(result)
+        return "\n".join(result)
 
     def _table_html(rows, include_header: bool) -> str:
         result = ["<table style='margin-top: 10px'>"]
@@ -83,7 +83,7 @@ def labels_html(
             result.append("</tr></thead>")
         result.append(_tbody_html(rows))
         result.append("</table>")
-        return "".join(result)
+        return "\n".join(result)
 
     if hidden_total == 0:
         return _table_html(visible_rows, include_header=True)
@@ -92,7 +92,7 @@ def labels_html(
     if hidden_show == 0:
         # no room for any hidden rows in the <details>, just show a message
         result.append(f"<div>... and {hidden_total} more</div>")
-        return "".join(result)
+        return "\n".join(result)
 
     result.append(f"<details><summary>Show {hidden_total} more entries</summary>")
     result.append("<table>")
@@ -113,7 +113,7 @@ def labels_html(
     result.append("</table>")
 
     result.append("</details>")
-    return "".join(result)
+    return "\n".join(result)
 
 
 def labels_html_horizontal(
@@ -147,7 +147,7 @@ def labels_html_horizontal(
                 "<td style='text-align: left;'>(empty)</td></tr>"
             )
         result.append("</tbody></table>")
-        return "".join(result)
+        return "\n".join(result)
 
     visible_count = min(default_visible_entries, n_rows)
     hidden_total = n_rows - visible_count
@@ -187,7 +187,7 @@ def labels_html_horizontal(
         )
         result.append("</details>")
 
-    return "".join(result)
+    return "\n".join(result)
 
 
 # This function is used by both the core and torch implementations, do not change it in
@@ -280,7 +280,7 @@ def block_html(block: TensorBlockData, *, module: str) -> str:
         result.append("</div>")
 
     result.append("</div>")
-    return "".join(result)
+    return "\n".join(result)
 
 
 # This function is used by both the core and torch implementations, do not change it in
@@ -341,7 +341,7 @@ def tensor_map_html(
         for width in widths:
             result.append(f'<col style="width: {width}ch;">')
         result.append("</colgroup>")
-        return "".join(result)
+        return "\n".join(result)
 
     class_name = f"{module}.TensorBlock"
 
@@ -383,7 +383,7 @@ def tensor_map_html(
             table.append("</tr>")
         table.append("</tbody>")
         table.append("</table>")
-        return "".join(table)
+        return "\n".join(table)
 
     if hidden_total == 0:
         result.append(_table_html(visible_rows))
@@ -422,4 +422,4 @@ def tensor_map_html(
 
     result.append("</div>")
     result.append("</div>")
-    return "".join(result)
+    return "\n".join(result)

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/_labels.py

@@ -103,8 +103,8 @@ class LabelsEntry:
             max_html_entries=1,
         )
         return (
-            "<div><strong>metatensor.LabelsEntry</strong></div>"
-            + "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>"
+            "<div><strong>metatensor.LabelsEntry</strong></div>\n"
+            + "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>\n"
             + html
         )
 
@@ -473,8 +473,8 @@ class Labels:
         )
 
         return (
-            "<div><strong>metatensor.Labels</strong></div>"
-            + "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>"
+            "<div><strong>metatensor.Labels</strong></div>\n"
+            + "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>\n"
             + html
         )
 

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/_tensor.py

@@ -176,7 +176,10 @@ class TensorMap:
             return TensorMap.unsafe_from_ptr(new_ptr)
         else:
             new_blocks = [block.copy(deep=False) for block in self.blocks()]
-            return TensorMap(keys=self.keys, blocks=new_blocks)
+            copy = TensorMap(keys=self.keys, blocks=new_blocks)
+            for key, value in self.info().items():
+                copy.set_info(key, value)
+            return copy
 
     def __len__(self):
         return len(self.keys)
@@ -221,7 +224,7 @@ class TensorMap:
         )
         hr = "<hr style='border: none; border-top: 1px solid #888; margin: 0;'>"
 
-        return header + hr + body
+        return header + "\n" + hr + "\n" + body
 
     def __getitem__(self, selection) -> TensorBlock:
         """This is equivalent to self.block(selection)"""

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor/io/_block.py

@@ -300,10 +300,11 @@ def _block_to_dict(block, prefix, is_gradient):
     if not is_gradient:
         result[f"{prefix}properties"] = _labels_to_mts(block.properties)
 
-    for parameter, gradient in block.gradients():
+    # sort the gradients to make sure the same file is generated every time
+    for parameter in sorted(block.gradients_list()):
         result.update(
             _block_to_dict(
-                gradient,
+                block.gradient(parameter),
                 f"{prefix}gradients/{parameter}/",
                 is_gradient=True,
             )

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor_core.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: metatensor-core
-Version: 0.2.4
+Version: 0.2.6
 Summary: Python bindings for metatensor
 Author: Guillaume Fraux, Rohit Goswami, Philip Loche, Filippo Bigi, Joseph W. Abbott, Davide Tisi, Alexander Goscinski, Michele Ceriotti
 License-Expression: BSD-3-Clause

{metatensor_core-0.2.4 → metatensor_core-0.2.6}/metatensor_core.egg-info/SOURCES.txt

@@ -4,7 +4,7 @@ LICENSE
 MANIFEST.in
 README.rst
 git_version_info
-metatensor-core-cxx-0.2.4.tar.gz
+metatensor-core-cxx-0.2.6.tar.gz
 pyproject.toml
 setup.py
 metatensor/__init__.py

metatensor_core-0.2.4/git_version_info

@@ -1,2 +0,0 @@
-0
-git.417f531