Merge pull request #23732 from hadim/espsim

add espsim and resp

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

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='[email protected]',
+     description='Scoring of shape and ESP similarity with RDKit',

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

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'],