diff --git a/recipes/espsim/meta.yaml b/recipes/espsim/meta.yaml new file mode 100644 index 0000000000000..596f96d338deb --- /dev/null +++ b/recipes/espsim/meta.yaml @@ -0,0 +1,56 @@ +{% set name = "espsim" %} +{% set version = "1.0.0" %} +{% set git_version = "1.0" %} + +package: + name: {{ name|lower }} + version: {{ version }} + +source: + url: https://github.com/hesther/espsim/archive/refs/tags/v{{ git_version }}.tar.gz + sha256: b381eae851e22d357ed25effe9dc80587fafc6c6cc7159863da9733292a6aabd + + patches: + # The tagged version upstream did not update the setup.py version to 1.0.0. + - setup-py.patch + +build: + noarch: python + script: {{ PYTHON }} -m pip install . -vv + number: 0 + +requirements: + host: + - python >=3.8 + - pip + run: + - python >=3.8 + - rdkit + - numpy + - scipy + - psi4 + - resp + +test: + imports: + - espsim + commands: + - pip check + - python scripts/test_imports.py + - python scripts/test_esp_function.py + - python scripts/test_embedalignscore.py + requires: + - pip + source_files: + - scripts/ + +about: + home: https://github.com/hesther/espsim + summary: Scoring of shape and ESP similarity with RDKit + license: MIT + license_file: LICENSE.txt + +extra: + recipe-maintainers: + - hesther + - hadim diff --git a/recipes/espsim/setup-py.patch b/recipes/espsim/setup-py.patch new file mode 100644 index 0000000000000..cd7b2c56d81c6 --- /dev/null +++ b/recipes/espsim/setup-py.patch @@ -0,0 +1,13 @@ +diff --git a/setup.py b/setup.py +index 2d0ca17..9c35f21 100644 +--- a/setup.py ++++ b/setup.py +@@ -5,7 +5,7 @@ with open('README.md', encoding='utf-8') as f: + + setup( + name='espsim', +- version='0.0.1', ++ version='1.0.0', + author='Esther Heid', + author_email='eheid@mit.edu', + description='Scoring of shape and ESP similarity with RDKit', diff --git a/recipes/resp/meta.yaml b/recipes/resp/meta.yaml new file mode 100644 index 0000000000000..4bc5254708421 --- /dev/null +++ b/recipes/resp/meta.yaml @@ -0,0 +1,54 @@ +{% set name = "resp" %} +{% set version = "1.0.0" %} +{% set git_version = "1.0" %} + +package: + name: {{ name|lower }} + version: {{ version }} + +source: + url: https://github.com/cdsgroup/resp/archive/refs/tags/v{{ git_version }}.tar.gz + sha256: e3bf8a3df69e5b909877df221ce0aa3dd139c176edbcccec0a3e8a738c03a921 + + patches: + # The tagged version upstream did not update the setup.py version to 1.0.0. + - versions.patch + +build: + noarch: python + script: {{ PYTHON }} -m pip install . -vv + number: 0 + +requirements: + host: + - python >=3.8 + - pip + run: + - numpy + - python >=3.8 + - psi4 + +test: + requires: + - pytest + - pip + imports: + - psi4 + - resp + commands: + - pip check + - python -c "import resp, sys; sys.exit(resp.test())" # [unix] + - python -c "import resp;assert resp.__version__ == '{{ version }}', f'{resp.__version__=} differs from recipe=\'{{ version }}\''" + +about: + home: https://github.com/cdsgroup/resp + dev_url: https://github.com/cdsgroup/resp + license: BSD-3-Clause + license_file: LICENSE + license_family: BSD + summary: "A. Alenaizan's restrained electrostatic potential (RESP) plugin to Psi4" + +extra: + recipe-maintainers: + - loriab + - hadim diff --git a/recipes/resp/versions.patch b/recipes/resp/versions.patch new file mode 100644 index 0000000000000..8e33dec03e9c3 --- /dev/null +++ b/recipes/resp/versions.patch @@ -0,0 +1,25 @@ +diff --git a/resp/__init__.py b/resp/__init__.py +index 7c97dcb..45fe221 100644 +--- a/resp/__init__.py ++++ b/resp/__init__.py +@@ -3,7 +3,7 @@ + """Top-level package for RESP.""" + + __authors__ = "Asem Alenaizan" +-__version__ = '0.8' ++__version__ = '1.0.0' + __license__ = "BSD-3-Clause" + __date__ = "2019-08-07" + +diff --git a/setup.py b/setup.py +index d76b67f..9b68f0e 100644 +--- a/setup.py ++++ b/setup.py +@@ -2,6 +2,7 @@ from setuptools import setup + + setup( + name='resp', ++ version='1.0.0', + url='https://github.com/cdsgroup/resp', + license='BSD license', + packages=['resp'],