rowan-python 0.0.1__tar.gz

rowan-python-0.0.1/PKG-INFO

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+Metadata-Version: 2.1
+Name: rowan-python
+Version: 0.0.1
+Summary: Rowan Python Library
+Author-email: Corin Wagen <corin@rowansci.com>
+Project-URL: Homepage, https://github.com/rowansci/rowan-client
+Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+Requires-Dist: cctk>=0.2.18
+Requires-Dist: httpx>=0.25
+Requires-Dist: numpy>=1.24
+Requires-Dist: stjames>=0.0.5
+
+# Rowan Python Library
+
+The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
+
+## Documentation
+
+The documentation is available [here](https://docs.rowansci.com).
+
+## Installation
+
+To install, run `pip install rowan-python`.
+
+## Usage
+
+Rowan can be run in either blocking (wait until job is complete) or non-blocking (don't wait) modes.
+Both modes require generation of an API key at [labs.rowansci.com](https://labs.rowansci.com/account/api-keys).
+
+For now, molecules are specified through [*cctk*](https://cctk.rtfd.io). Additional ways to specify molecules will be added in the future.
+
+Results are returned as dictionaries in the [*stjames*](https://github.com/rowansci/stjames) format.
+
+### Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client()
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# run calculation remotely and return result
+result = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+print(result)
+```
+
+### Non-Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client(blocking=False)
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# start calculation and return id
+calc_id = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+
+# retrieve result (and status)
+result = client.get(calc_id)
+print(result)
+
+# alternately, cancel queued or running calculation
+client.stop(calc_id)
+```
+
+## Issues
+
+To report issues, please use the "Issues" tab above.
+
+*Corin Wagen, 2023*

rowan-python-0.0.1/README.md

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+# Rowan Python Library
+
+The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
+
+## Documentation
+
+The documentation is available [here](https://docs.rowansci.com).
+
+## Installation
+
+To install, run `pip install rowan-python`.
+
+## Usage
+
+Rowan can be run in either blocking (wait until job is complete) or non-blocking (don't wait) modes.
+Both modes require generation of an API key at [labs.rowansci.com](https://labs.rowansci.com/account/api-keys).
+
+For now, molecules are specified through [*cctk*](https://cctk.rtfd.io). Additional ways to specify molecules will be added in the future.
+
+Results are returned as dictionaries in the [*stjames*](https://github.com/rowansci/stjames) format.
+
+### Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client()
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# run calculation remotely and return result
+result = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+print(result)
+```
+
+### Non-Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client(blocking=False)
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# start calculation and return id
+calc_id = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+
+# retrieve result (and status)
+result = client.get(calc_id)
+print(result)
+
+# alternately, cancel queued or running calculation
+client.stop(calc_id)
+```
+
+## Issues
+
+To report issues, please use the "Issues" tab above.
+
+*Corin Wagen, 2023*

rowan-python-0.0.1/pyproject.toml

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+[project]
+name = "rowan-python"
+version = "0.0.1"
+description = "Rowan Python Library"
+readme = "README.md"
+requires-python = ">=3.8"
+authors = [
+    { name = "Corin Wagen", email = "corin@rowansci.com" },
+]
+
+dependencies = [
+    "cctk>=0.2.18",
+    "httpx>=0.25",
+    "numpy>=1.24",
+    "stjames>=0.0.5",
+]
+
+[build-system]
+# maybe will want to move away from setuptools eventually
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[project.urls]
+"Homepage" = "https://github.com/rowansci/rowan-client"
+"Bug Tracker" = "https://github.com/rowansci/rowan-client/issues"
+
+[tool.ruff]
+line-length = 160
+select = ["E", "F"]
+ignore = ["E741"]

rowan-python-0.0.1/rowan/__init__.py

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+# ruff: noqa
+
+from . import utils
+from .client import Client

rowan-python-0.0.1/rowan/client.py

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+from __future__ import annotations
+
+import cctk
+import httpx
+from typing import Optional
+import numpy as np
+import stjames
+from dataclasses import dataclass, field
+import time
+
+import rowan
+
+API_URL = "https://api.rowansci.com/calculation"
+
+# cf. /opt/miniconda3/envs/openai/lib/python3.9/site-packages/openai/__init__.py
+
+@dataclass
+class Client:
+    blocking: bool = True
+    print: bool = True
+    ping_interval: int = 5
+
+    headers: dict = field(init=False)
+
+    def __post_init__(self):
+        self.headers = {"X-API-Key": rowan.utils.get_api_key()}
+
+    def compute(
+        self,
+        input_molecule: cctk.Molecule,
+        name: Optional[str] = None,
+        folder_id: Optional[str] = None,
+        **options,
+    ) -> stjames.Calculation | int:
+        atomic_numbers = input_molecule.atomic_numbers.view(np.ndarray)
+        geometry = input_molecule.geometry.view(np.ndarray)
+
+        atoms = list()
+        for i in range(input_molecule.num_atoms()):
+            atoms.append(
+                stjames.Atom(atomic_number=atomic_numbers[i], position=geometry[i])
+            )
+
+        molecule = stjames.Molecule(
+            atoms=atoms,
+            charge=input_molecule.charge,
+            multiplicity=input_molecule.multiplicity,
+        )
+        settings = stjames.Settings(**options)
+        calc = stjames.Calculation(molecules=[molecule], name=name, settings=settings)
+
+        with httpx.Client() as client:
+            response = client.post(
+                f"{API_URL}",
+                headers=self.headers,
+                json={
+                    "json_data": calc.model_dump(mode="json"),
+                    "folder_id": folder_id,
+                },
+            )
+            response.raise_for_status()
+            response_dict = response.json()
+            calc_id = response_dict["id"]
+
+            if self.print:
+                print(f"Calculation {calc_id} submitted")
+
+            if self.blocking:
+                while not response_dict["is_finished"]:
+                    time.sleep(self.ping_interval)
+                    response = client.get(f"{API_URL}/{calc_id}", headers=self.headers)
+                    response_dict = response.json()
+                    if not response.status_code == 200:
+                        raise ValueError(
+                            f"Error {response.status_code}: {response.reason}"
+                        )
+
+                # we finished! get proper schema
+                response = client.get(
+                    f"{API_URL}/{calc_id}/stjames", headers=self.headers
+                )
+                response_dict = response.json()
+
+                if self.print:
+                    print(
+                        f"Calculation {calc_id} completed after {response_dict['elapsed']:.1f} s of CPU time"
+                    )
+                    print(
+                        f"(View the results at labs.rowansci.com/calculations/{calc_id})"
+                    )
+
+                return stjames.Calculation.model_validate(response_dict)
+
+            else:
+                return calc_id
+
+    def get(self, calc_id: int) -> stjames.Calculation:
+        with httpx.Client() as client:
+            response = client.get(f"{API_URL}/{calc_id}/stjames", headers=self.headers)
+            response.raise_for_status()
+            response_dict = response.json()
+            return stjames.Calculation.model_validate(response_dict)
+
+    def stop(self, calc_id: int) -> None:
+        with httpx.Client() as client:
+            response = client.post(f"{API_URL}/{calc_id}/stop", headers=self.headers)
+            response.raise_for_status()

rowan-python-0.0.1/rowan/utils.py

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+import os
+
+import rowan
+
+
+def get_api_key() -> str:
+    api_key = os.environ.get("ROWAN_API_KEY")
+    if api_key is not None:
+        return api_key
+    elif hasattr(rowan, "api_key"):
+        return rowan.api_key
+    else:
+        raise ValueError(
+            "No API key provided. You can set your API key using 'rowan.api_key = <API-KEY>', or you can set the environment variable ROWAN_API_KEY=<API-KEY>)."
+        )

rowan-python-0.0.1/rowan_python.egg-info/PKG-INFO

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+Metadata-Version: 2.1
+Name: rowan-python
+Version: 0.0.1
+Summary: Rowan Python Library
+Author-email: Corin Wagen <corin@rowansci.com>
+Project-URL: Homepage, https://github.com/rowansci/rowan-client
+Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
+Requires-Python: >=3.8
+Description-Content-Type: text/markdown
+Requires-Dist: cctk>=0.2.18
+Requires-Dist: httpx>=0.25
+Requires-Dist: numpy>=1.24
+Requires-Dist: stjames>=0.0.5
+
+# Rowan Python Library
+
+The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
+
+## Documentation
+
+The documentation is available [here](https://docs.rowansci.com).
+
+## Installation
+
+To install, run `pip install rowan-python`.
+
+## Usage
+
+Rowan can be run in either blocking (wait until job is complete) or non-blocking (don't wait) modes.
+Both modes require generation of an API key at [labs.rowansci.com](https://labs.rowansci.com/account/api-keys).
+
+For now, molecules are specified through [*cctk*](https://cctk.rtfd.io). Additional ways to specify molecules will be added in the future.
+
+Results are returned as dictionaries in the [*stjames*](https://github.com/rowansci/stjames) format.
+
+### Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client()
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# run calculation remotely and return result
+result = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+print(result)
+```
+
+### Non-Blocking
+```
+import cctk
+import rowan
+
+rowan.api_key = "rowan-sk..."
+client = rowan.Client(blocking=False)
+
+# load molecule by name (cctk can also load in a variety of file formats)
+molecule = cctk.Molecule.new_from_name("cyclobutane")
+
+# start calculation and return id
+calc_id = client.compute(molecule, name="opt cyclobutane", method="b97-3c", tasks=["optimize", "charge"])
+
+# retrieve result (and status)
+result = client.get(calc_id)
+print(result)
+
+# alternately, cancel queued or running calculation
+client.stop(calc_id)
+```
+
+## Issues
+
+To report issues, please use the "Issues" tab above.
+
+*Corin Wagen, 2023*

rowan-python-0.0.1/rowan_python.egg-info/SOURCES.txt

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+README.md
+pyproject.toml
+rowan/__init__.py
+rowan/client.py
+rowan/utils.py
+rowan_python.egg-info/PKG-INFO
+rowan_python.egg-info/SOURCES.txt
+rowan_python.egg-info/dependency_links.txt
+rowan_python.egg-info/requires.txt
+rowan_python.egg-info/top_level.txt

rowan-python-0.0.1/rowan_python.egg-info/dependency_links.txt

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+

rowan-python-0.0.1/rowan_python.egg-info/requires.txt

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+cctk>=0.2.18
+httpx>=0.25
+numpy>=1.24
+stjames>=0.0.5

rowan-python-0.0.1/rowan_python.egg-info/top_level.txt

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+rowan

rowan-python-0.0.1/setup.cfg

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+[egg_info]
+tag_build = 
+tag_date = 0
+