add espsim and resp

recipes/espsim/conda_build_config.yaml

@@ -0,0 +1,3 @@
+# NOTE(hadim): https://github.com/conda-forge/libint-feedstock/issues/21
+channel_sources:
+  - conda-forge/label/libint_dev,conda-forge

recipes/espsim/meta.yaml

@@ -0,0 +1,52 @@
+{% set name = "espsim" %}
+{% set version = "0.0.1" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  # NOTE(hadim): waiting for https://github.com/hesther/espsim/issues/15#issuecomment-1685256208
+  url: https://github.com/hesther/espsim/archive/533a53105858d1a25cbe2fb54dd7208d7989caa1.zip
+  sha256: 55f2026f39db7cec1fd091c41233af1343d732b97a667a28a03810099143a51f
+
+build:
+  noarch: python
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+
+requirements:
+  host:
+    - python >=3.6
+    - pip
+  run:
+    - python >=3.6
+    - 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/resp/conda_build_config.yaml

@@ -0,0 +1,3 @@
+# NOTE(hadim): https://github.com/conda-forge/libint-feedstock/issues/21
+channel_sources:
+  - conda-forge/label/libint_dev,conda-forge

recipes/resp/meta.yaml

@@ -0,0 +1,50 @@
+{% set name = "resp" %}
+{% set version = "1.0" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/cdsgroup/resp/archive/refs/tags/v{{ version }}.tar.gz
+  sha256: e3bf8a3df69e5b909877df221ce0aa3dd139c176edbcccec0a3e8a738c03a921
+
+build:
+  noarch: python
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+
+requirements:
+  host:
+    - python >=3.6
+    - pip
+  run:
+    - numpy
+    - python >=3.6
+    - psi4
+
+test:
+  requires:
+    - pytest
+  imports:
+    - psi4
+    - resp
+  commands:
+    # Verify module
+    - test -f $SP_DIR/resp/driver.py
+    # Actually test
+    - python -c "import resp, sys; sys.exit(resp.test())"
+    - python -c "import psi4, resp; print('*** resp {} built successfully against Psi4 {}. Buy psinet a beer.'.format(resp.__version__, psi4.__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