Merge pull request #24782 from calpolyccg/mdsapt-builder

Adding mdsapt

recipes/mdsapt/meta.yaml

@@ -0,0 +1,60 @@
+{% set name = "mdsapt" %}
+{% set version = "2.0.3" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/calpolyccg/MDSAPT/archive/v{{ version }}.tar.gz
+  sha256: 8d5892f8205a1eb63b6a8f336e75bc79b4948f23a1ae98db6f4986b3f1ce9c71
+
+build:
+  noarch: python
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+  entry_points:
+    - mdsapt = mdsapt.cli:cli
+
+requirements:
+  host:
+    - python >=3.9
+    - pip
+  run:
+    - python >=3.9
+    - psi4 =>1.9.1
+    - mdanalysis >=2.7.0
+    - rdkit >=2023.09.5
+    - openmm >=8.1.1
+    - pdbfixer >=1.9
+    - numpy
+    - click
+    - pandas
+    - pyarrow # needed for pandas
+    - pyyaml
+
+test:
+  source_files:
+    - mdsapt
+  requires:
+    - pip
+    - pytest
+    - nglview
+    - notebook
+  commands:
+    - pip check
+    - pytest -p no:warnings -vvv mdsapt
+
+about:
+  home: https://github.com/calpolyccg/MDSAPT
+  license: GPL-3.0-or-later
+  license_file: LICENSE
+  license_family: GPL3
+  summary: SAPT Calculations for MDAnalysis
+  doc_url: https://mdsapt.readthedocs.io/
+  dev_url: https://github.com/calpolyccg/MDSAPT
+
+extra:
+  recipe-maintainers:
+   - ALescoulie
+   - ifd3f