rowan-python 2.1.9__tar.gz → 2.1.11__tar.gz

{rowan_python-2.1.9 → rowan_python-2.1.11}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: rowan-python
-Version: 2.1.9
+Version: 2.1.11
 Summary: Rowan Python Library
 Project-URL: Homepage, https://github.com/rowansci/rowan-client
 Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
@@ -11,7 +11,7 @@ Requires-Dist: httpx
 Requires-Dist: nest-asyncio
 Requires-Dist: rdkit
 Requires-Dist: setuptools
-Requires-Dist: stjames>=0.0.125
+Requires-Dist: stjames>=0.0.128
 Description-Content-Type: text/markdown
 
 # Rowan Python Library

rowan_python-2.1.11/examples/dcd_download.py

@@ -0,0 +1,10 @@
+from pathlib import Path
+
+import rowan
+
+# rowan.api_key = ""
+
+pose_analysis_md_workflows = rowan.list_workflows(workflow_type="pose_analysis_md", status=2)
+for workflow in pose_analysis_md_workflows:
+    print(workflow.name)
+    workflow.download_dcd_files(replicates=[0], name=workflow.name, path=Path("dcd_files"))

rowan_python-2.1.11/examples/pdb_download.py

@@ -0,0 +1,10 @@
+from pathlib import Path
+
+import rowan
+
+# rowan.api_key = ""
+
+proteins = rowan.list_proteins()
+for protein in proteins:
+    print(protein.name)
+    protein.download_pdb_file(name=protein.name, path=Path("pdb_files"))

{rowan_python-2.1.9 → rowan_python-2.1.11}/pixi.lock

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+  size: 3108371
+  timestamp: 1762839712322
 - pypi: https://files.pythonhosted.org/packages/20/12/38679034af332785aac8774540895e234f4d07f7545804097de4b666afd8/packaging-25.0-py3-none-any.whl
   name: packaging
   version: '25.0'
@@ -1357,19 +1358,19 @@ packages:
   requires_dist:
   - colorama>=0.4.6 ; extra == 'windows-terminal'
   requires_python: '>=3.8'
-- pypi: https://files.pythonhosted.org/packages/e4/06/43084e6cbd4b3bc0e80f6be743b2e79fbc6eed8de9ad8c629939fa55d972/pymdown_extensions-10.16.1-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/81/40/b2d7b9fdccc63e48ae4dbd363b6b89eb7ac346ea49ed667bb71f92af3021/pymdown_extensions-10.17.1-py3-none-any.whl
   name: pymdown-extensions
-  version: 10.16.1
-  sha256: d6ba157a6c03146a7fb122b2b9a121300056384eafeec9c9f9e584adfdb2a32d
+  version: 10.17.1
+  sha256: 1f160209c82eecbb5d8a0d8f89a4d9bd6bdcbde9a8537761844cfc57ad5cd8a6
   requires_dist:
   - markdown>=3.6
   - pyyaml
   - pygments>=2.19.1 ; extra == 'extra'
   requires_python: '>=3.9'
-- pypi: https://files.pythonhosted.org/packages/72/99/cafef234114a3b6d9f3aaed0723b437c40c57bdb7b3e4c3a575bc4890052/pytest-9.0.0-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/0b/8b/6300fb80f858cda1c51ffa17075df5d846757081d11ab4aa35cef9e6258b/pytest-9.0.1-py3-none-any.whl
   name: pytest
-  version: 9.0.0
-  sha256: e5ccdf10b0bac554970ee88fc1a4ad0ee5d221f8ef22321f9b7e4584e19d7f96
+  version: 9.0.1
+  sha256: 67be0030d194df2dfa7b556f2e56fb3c3315bd5c8822c6951162b92b32ce7dad
   requires_dist:
   - colorama>=0.4 ; sys_platform == 'win32'
   - exceptiongroup>=1 ; python_full_version < '3.11'
@@ -1547,25 +1548,25 @@ packages:
   requires_python: '>=3.9'
 - pypi: ./
   name: rowan-python
-  version: 2.1.9
-  sha256: d6fdbc61eb40000173e38b026fee19b4401a08485c97b04700cb10b451356300
+  version: 2.1.11
+  sha256: 6a0e2c797288e17fedb71af670d982c56e893cd611b8e5930c9c74ca756de265
   requires_dist:
   - httpx
-  - stjames>=0.0.125
+  - stjames>=0.0.128
   - setuptools
   - rdkit
   - nest-asyncio
   requires_python: '>=3.11'
   editable: true
-- pypi: https://files.pythonhosted.org/packages/14/bb/1564b000219144bf5eed2359edc94c3590dd49d510751dad26202c18a17d/ruff-0.14.4-py3-none-macosx_11_0_arm64.whl
+- pypi: https://files.pythonhosted.org/packages/ad/ef/41a8b60f8462cb320f68615b00299ebb12660097c952c600c762078420f8/ruff-0.14.5-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
   name: ruff
-  version: 0.14.4
-  sha256: 9358d490ec030f1b51d048a7fd6ead418ed0826daf6149e95e30aa67c168af33
+  version: 0.14.5
+  sha256: 7497d19dce23976bdaca24345ae131a1d38dcfe1b0850ad8e9e6e4fa321a6e19
   requires_python: '>=3.7'
-- pypi: https://files.pythonhosted.org/packages/ee/79/6ad4dda2cfd55e41ac9ed6d73ef9ab9475b1eef69f3a85957210c74ba12c/ruff-0.14.4-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
+- pypi: https://files.pythonhosted.org/packages/b6/f3/aa319f4afc22cb6fcba2b9cdfc0f03bbf747e59ab7a8c5e90173857a1361/ruff-0.14.5-py3-none-macosx_11_0_arm64.whl
   name: ruff
-  version: 0.14.4
-  sha256: 456daa2fa1021bc86ca857f43fe29d5d8b3f0e55e9f90c58c317c1dcc2afc7b5
+  version: 0.14.5
+  sha256: 6d146132d1ee115f8802356a2dc9a634dbf58184c51bff21f313e8cd1c74899a
   requires_python: '>=3.7'
 - pypi: https://files.pythonhosted.org/packages/a3/dc/17031897dae0efacfea57dfd3a82fdd2a2aeb58e0ff71b77b87e44edc772/setuptools-80.9.0-py3-none-any.whl
   name: setuptools
@@ -1647,10 +1648,10 @@ packages:
   - pygments ; extra == 'tests'
   - littleutils ; extra == 'tests'
   - cython ; extra == 'tests'
-- pypi: https://files.pythonhosted.org/packages/1c/d8/d1447946b6624114a6e997fd6b2b82def7cb3f8fb74a047dd960ffca8a04/stjames-0.0.125-py3-none-any.whl
+- pypi: https://files.pythonhosted.org/packages/19/d1/4f1b26e50bad8f91c2072c559a4cdd70dff7778043abf1e20f430efd9baf/stjames-0.0.129-py3-none-any.whl
   name: stjames
-  version: 0.0.125
-  sha256: 4e4a3f61d435dd9bd77be1ec47b23495fb923558f03d35f66282271556228abd
+  version: 0.0.129
+  sha256: de6cd8e053aab55bc5a564128fbe3758c23d24a869882b9a22aee92f32669feb
   requires_dist:
   - pydantic>=2.4
   - numpy
@@ -1658,29 +1659,31 @@ packages:
   - rdkit
   - more-itertools
   requires_python: '>=3.11'
-- conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_hd72426e_102.conda
-  sha256: a84ff687119e6d8752346d1d408d5cf360dee0badd487a472aa8ddedfdc219e1
-  md5: a0116df4f4ed05c303811a837d5b39d8
+- conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_ha0e22de_103.conda
+  sha256: 1544760538a40bcd8ace2b1d8ebe3eb5807ac268641f8acdc18c69c5ebfeaf64
+  md5: 86bc20552bf46075e3d92b67f089172d
   depends:
   - __glibc >=2.17,<3.0.a0
   - libgcc >=13
   - libzlib >=1.3.1,<2.0a0
+  constrains:
+  - xorg-libx11 >=1.8.12,<2.0a0
   license: TCL
   license_family: BSD
   purls: []
-  size: 3285204
-  timestamp: 1748387766691
-- conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h892fb3f_2.conda
-  sha256: cb86c522576fa95c6db4c878849af0bccfd3264daf0cc40dd18e7f4a7bfced0e
-  md5: 7362396c170252e7b7b0c8fb37fe9c78
+  size: 3284905
+  timestamp: 1763054914403
+- conda: https://conda.anaconda.org/conda-forge/osx-arm64/tk-8.6.13-h892fb3f_3.conda
+  sha256: ad0c67cb03c163a109820dc9ecf77faf6ec7150e942d1e8bb13e5d39dc058ab7
+  md5: a73d54a5abba6543cb2f0af1bfbd6851
   depends:
   - __osx >=11.0
   - libzlib >=1.3.1,<2.0a0
   license: TCL
   license_family: BSD
   purls: []
-  size: 3125538
-  timestamp: 1748388189063
+  size: 3125484
+  timestamp: 1763055028377
 - pypi: https://files.pythonhosted.org/packages/00/c0/8f5d070730d7836adc9c9b6408dec68c6ced86b304a9b26a14df072a6e8c/traitlets-5.14.3-py3-none-any.whl
   name: traitlets
   version: 5.14.3

{rowan_python-2.1.9 → rowan_python-2.1.11}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "rowan-python"
-version = "2.1.9"
+version = "2.1.11"
 description = "Rowan Python Library"
 readme = "README.md"
 requires-python = ">=3.11"
@@ -9,7 +9,7 @@ authors = [
 ]
 dependencies = [
     "httpx",
-    "stjames>=0.0.125",
+    "stjames>=0.0.128",
     "setuptools",
     "rdkit",
     "nest-asyncio",

{rowan_python-2.1.9 → rowan_python-2.1.11}/rowan/folder.py

@@ -58,6 +58,7 @@ class Folder(BaseModel):
 
         return self
 
+
     def update(
         self,
         name: str | None = None,
@@ -110,6 +111,15 @@ class Folder(BaseModel):
             response = client.delete(f"/folder/{self.uuid}")
             response.raise_for_status()
 
+    def print_folder_tree(self, max_depth: int = 10, show_uuids: bool = False) -> None:
+        """
+        Retrieves a folder tree from the API.
+
+        :param max_depth: The maximum depth of the folder tree.
+        :param show_uuids: Whether to show the UUIDs of the folders.
+        :raises HTTPError: If the API request fails.
+        """
+        print_folder_tree(self.uuid, max_depth, show_uuids)
 
 def retrieve_folder(uuid: str) -> Folder:
     """
@@ -125,19 +135,6 @@ def retrieve_folder(uuid: str) -> Folder:
         return Folder(**response.json())
 
 
-def home_folder() -> Folder:
-    """
-    Retrieves the home folder from the API.
-
-    :return: A Folder object representing the home folder.
-    :raises HTTPError: If the API request fails.
-    """
-    with api_client() as client:
-        response = client.get("/user/me/root_folders")
-        response.raise_for_status()
-        return Folder(**response.json()["user_root"])
-
-
 def list_folders(
     parent_uuid: str | None = None,
     name_contains: str | None = None,
@@ -210,3 +207,22 @@ def create_folder(
         response.raise_for_status()
         folder_data = response.json()
     return Folder(**folder_data)
+
+def print_folder_tree(uuid: str, max_depth: int = 10, show_uuids: bool = False) -> None:
+    """
+    Retrieves a folder tree from the API.
+
+    :param uuid: The UUID of the root of the folder tree.
+    :param max_depth: The maximum depth of the folder tree.
+    :param show_uuids: Whether to show the UUIDs of the folders.
+    :raises HTTPError: If the API request fails.
+    """
+    params: dict[str, Any] = {
+        "max_depth": max_depth,
+        "show_uuids": show_uuids,
+    }
+    with api_client() as client:
+        response = client.get(f"/folder/{uuid}/folder_tree", params=params)
+        response.raise_for_status()
+        folder_data = response.json()
+    print(folder_data)

{rowan_python-2.1.9 → rowan_python-2.1.11}/rowan/workflow.py

@@ -43,6 +43,7 @@ class Workflow(BaseModel):
     :var max_credits: The maximum number of credits to use for the workflow.
     :var elapsed: The elapsed time of the workflow.
     :var credits_charged: The number of credits charged for the workflow.
+    :var logfile: The workflow's logfile.
     ...
     """
 
@@ -63,6 +64,7 @@ class Workflow(BaseModel):
     max_credits: int | None = None
     elapsed: float | None = None
     credits_charged: float
+    logfile: str = Field(alias="object_logfile")
 
     class Config:  # noqa: D106
         validate_by_name = True
@@ -408,6 +410,33 @@ def retrieve_workflow(uuid: str) -> Workflow:
         return Workflow(**response.json())
 
 
+def retrieve_workflows(uuids: list[str]) -> list[Workflow]:
+    """
+    Retrieves a list of workflows from the API.
+
+    :param uuids: The UUIDs of the workflows to retrieve.
+    :return: A list of Workflow objects representing the retrieved workflows.
+    :raises HTTPError: If the API request fails.
+    """
+    with api_client() as client:
+        response = client.post("/workflow/batch_retrieve", json={"uuids": uuids})
+        response.raise_for_status()
+        return [Workflow(**workflow_data) for workflow_data in response.json()]
+
+def batch_poll_status(uuids: list[str]) -> list[Workflow]:
+    """
+    Polls the status of a list of workflows.
+
+    :param uuids: The UUIDs of the workflows to poll.
+    :return: A dictionary of statuses and the count of workflows in that status.
+    :raises HTTPError: If the API request fails.
+    """
+    with api_client() as client:
+        response = client.post("/workflow/batch_status", json={"uuids": uuids})
+        response.raise_for_status()
+        return response.json()
+
+
 def retrieve_calculation_molecules(
     uuid: str, return_frequencies: bool = False
 ) -> list[dict[str, Any]]: