From f0235dccaf02ed585914cf100fd2f6770e5bb8b8 Mon Sep 17 00:00:00 2001
From: Astrid Yu <astrid@astrid.tech>
Date: Tue, 21 Nov 2023 22:00:13 +0000
Subject: [PATCH] Add MDSAPT builder

---
 recipes/mdsapt/meta.yaml | 58 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 58 insertions(+)
 create mode 100644 recipes/mdsapt/meta.yaml

diff --git a/recipes/mdsapt/meta.yaml b/recipes/mdsapt/meta.yaml
new file mode 100644
index 0000000000000..e6d7002e9bd7d
--- /dev/null
+++ b/recipes/mdsapt/meta.yaml
@@ -0,0 +1,58 @@
+{% set name = "mdsapt" %}
+{% set version = "2.0.3_rc1" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/calpolyccg/MDSAPT/archive/v2.0.3-rc1.tar.gz
+  sha256: 4d90626d9494a8531d9190c5d5b41a9e33fcbc11f6138336494b402fa59dd450
+
+build:
+  skip: True  # [win or osx or py < 38]
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+
+requirements:
+  host:
+    - python
+    - pip
+  run:
+    - python
+    - 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