Rename to metatensor-models (#15)

* Rename package to `metatensor-models`

* Rename module to `metatensor.models`

docs/src/conf.py

@@ -4,7 +4,7 @@
 
 import tomli  # Replace by tomllib from std library once docs are build with Python 3.11
 
-import metatensor_models
+import metatensor.models
 
 
 ROOT = os.path.abspath(os.path.join("..", ".."))
@@ -24,7 +24,7 @@
 copyright = f"{datetime.now().date().year}, {author}"
 
 # The full version, including alpha/beta/rc tags
-release = metatensor_models.__version__
+release = metatensor.models.__version__
 
 
 # -- General configuration ---------------------------------------------------

docs/src/dev-docs/utils/dataset.rst

@@ -1,7 +1,7 @@
 Dataset
 #######
 
-.. automodule:: metatensor_models.utils.data.dataset
+.. automodule:: metatensor.models.utils.data.dataset
     :members:
     :undoc-members:
     :show-inheritance:

docs/src/dev-docs/utils/readers/index.rst

@@ -4,7 +4,7 @@ Structure and Target data Readers
 The main entry point for reading structure and target information are the two reader
 functions
 
-.. automodule:: metatensor_models.utils.data.readers
+.. automodule:: metatensor.models.utils.data.readers
      :members:
 
 Based on the provided filename they chose which child reader they use. For details on

docs/src/dev-docs/utils/readers/structure.rst

@@ -5,9 +5,9 @@ Parsers for obtaining information from structures. All readers return a :py:clas
 of :py:class:`rascaline.torch.system.System`. The mapping which reader is used for which
 file type is stored in
 
-.. autodata:: metatensor_models.utils.data.readers.structures.STRUCTURE_READERS
+.. autodata:: metatensor.models.utils.data.readers.structures.STRUCTURE_READERS
 
 Implemented Readers
 -------------------
 
-.. autofunction:: metatensor_models.utils.data.readers.structures.read_ase
+.. autofunction:: metatensor.models.utils.data.readers.structures.read_ase

docs/src/dev-docs/utils/readers/target.rst

@@ -5,9 +5,9 @@ Parsers for obtaining information from structures. All readers return a of
 :py:class:`metatensor.torch.TensorMap`. The mapping which reader is used for which file
 type is stored in
 
-.. autodata:: metatensor_models.utils.data.readers.targets.TARGET_READERS
+.. autodata:: metatensor.models.utils.data.readers.targets.TARGET_READERS
 
 Implemented Readers
 -------------------
 
-.. autofunction:: metatensor_models.utils.data.readers.targets.read_ase
+.. autofunction:: metatensor.models.utils.data.readers.targets.read_ase

docs/src/models/soap-bpnn.rst

@@ -22,7 +22,7 @@ Hyperparameters
 
 The hyperparameters (and relative default values) for the SOAP-BPNN model are:
 
-.. literalinclude:: ../../../src/metatensor_models/soap_bpnn/default.yml
+.. literalinclude:: ../../../src/metatensor/models/soap_bpnn/default.yml
    :language: yaml
 
 Any of these hyperparameters can be overridden in the training configuration file.

pyproject.toml

@@ -1,5 +1,5 @@
 [project]
-name = "metatensor_models"
+name = "metatensor-models"
 dynamic = ["version"]
 requires-python = ">=3.7"
 
@@ -43,7 +43,7 @@ repository = "https://github.com/lab-cosmo/metatensor-models"
 # changelog = "TODO"
 
 [project.scripts]
-metatensor_models = "metatensor_models.__main__:main"
+metatensor-models = "metatensor.models.__main__:main"
 
 ### ======================================================================== ###
 
@@ -61,11 +61,11 @@ soap-bpnn = []
 where = ["src"]
 
 [tool.setuptools.dynamic]
-version = {attr = "metatensor_models.__version__"}
+version = {attr = "metatensor.models.__version__"}
 
 [tool.coverage.report]
 include = [
-    "src/metatensor_models/*"
+    "src/metatensor/models/*"
 ]
 
 [tool.coverage.xml]
@@ -82,4 +82,4 @@ line_length = 88
 indent = 4
 include_trailing_comma = true
 lines_after_imports = 2
-known_first_party = "metatensor_models"
+known_first_party = "metatensor-models"

src/metatensor_models/__main__.py → src/metatensor/models/__main__.py

@@ -15,7 +15,7 @@ def main():
     ap.add_argument(
         "--version",
         action="version",
-        version=f"metatensor_models {__version__}",
+        version=f"metatensor-models {__version__}",
     )
 
     ap.add_argument(

src/metatensor_models/soap_bpnn/tests/test_functionality.py → src/metatensor/models/soap_bpnn/tests/test_functionality.py

@@ -5,7 +5,7 @@
 import torch
 import yaml
 
-from metatensor_models.soap_bpnn import SoapBPNN
+from metatensor.models.soap_bpnn import SoapBPNN
 
 
 path = os.path.dirname(__file__)

src/metatensor_models/soap_bpnn/tests/test_invariance.py → src/metatensor/models/soap_bpnn/tests/test_invariance.py

@@ -6,7 +6,7 @@
 import torch
 import yaml
 
-from metatensor_models.soap_bpnn import SoapBPNN
+from metatensor.models.soap_bpnn import SoapBPNN
 
 
 path = os.path.dirname(__file__)

src/metatensor_models/soap_bpnn/tests/test_regression.py → src/metatensor/models/soap_bpnn/tests/test_regression.py

@@ -5,9 +5,9 @@
 import torch
 import yaml
 
-from metatensor_models.soap_bpnn import SoapBPNN, train
-from metatensor_models.utils.data import Dataset
-from metatensor_models.utils.data.readers import read_structures, read_targets
+from metatensor.models.soap_bpnn import SoapBPNN, train
+from metatensor.models.utils.data import Dataset
+from metatensor.models.utils.data.readers import read_structures, read_targets
 
 
 torch.manual_seed(0)

src/metatensor_models/soap_bpnn/tests/test_torchscript.py → src/metatensor/models/soap_bpnn/tests/test_torchscript.py

@@ -3,7 +3,7 @@
 import torch
 import yaml
 
-from metatensor_models.soap_bpnn import SoapBPNN
+from metatensor.models.soap_bpnn import SoapBPNN
 
 
 path = os.path.dirname(__file__)

tests/cli.py

@@ -3,7 +3,7 @@
 
 import pytest
 
-from metatensor_models.scripts import __all__ as available_scripts
+from metatensor.models.scripts import __all__ as available_scripts
 
 
 class Test_parse_args(object):
@@ -12,19 +12,19 @@ class Test_parse_args(object):
     def test_required_args(self):
         """Test required arguments."""
         with pytest.raises(subprocess.CalledProcessError):
-            subprocess.check_call(["metatensor_models"])
+            subprocess.check_call(["metatensor-models"])
 
     def test_wrong_module(self):
         """Test wrong module."""
         with pytest.raises(subprocess.CalledProcessError):
-            subprocess.check_call(["metatensor_models", "foo"])
+            subprocess.check_call(["metatensor-models", "foo"])
 
     @pytest.mark.parametrize("module", tuple(available_scripts))
     def test_available_modules(self, module):
         """Test available modules."""
-        subprocess.check_call(["metatensor_models", module, "--help"])
+        subprocess.check_call(["metatensor-models", module, "--help"])
 
     @pytest.mark.parametrize("args", ("version", "help"))
     def test_extra_options(self, args):
         """Test extra options."""
-        subprocess.check_call(["metatensor_models", "--" + args])
+        subprocess.check_call(["metatensor-models", "--" + args])

tests/data.py

@@ -1,7 +1,7 @@
 import os
 import torch
 
-from metatensor_models.utils.data import Dataset, collate_fn, read_structures, read_targets
+from metatensor.models.utils.data import Dataset, collate_fn, read_structures, read_targets
 
 
 def test_dataset():

tests/init.py

@@ -1,5 +1,5 @@
-import metatensor_models
+import metatensor.models
 
 
 def test_version_exists():
-    metatensor_models.__version__
+    metatensor.models.__version__

tox.ini

@@ -73,7 +73,7 @@ allowlist_externals =
     cd
 
 commands =
-    pytest --import-mode=append {posargs} src/metatensor_models/soap_bpnn/tests/
+    pytest --import-mode=append {posargs} src/metatensor/models/soap_bpnn/tests/
 
 [testenv:docs]
 # this environement builds the documentation with sphinx