Merge pull request #66 from florianjoerg/conda-forge

conda-forge

.pre-commit-config.yaml

@@ -11,6 +11,7 @@ repos:
     -   id: check-yaml
         args:
         -   --unsafe
+        exclude: devtools/meta.yaml  
     -   id: end-of-file-fixer
         types: [python]
     -   id: trailing-whitespace

devtools/meta.yaml

@@ -0,0 +1,47 @@
+{% set name = "protex" %}
+{% set version = "1.0.0" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  url: https://github.com/florianjoerg/protex/archive/v{{ version }}.tar.gz
+  sha256: 39d22c16285ae98c74134f87d5efd13c33bbb0f9cee4c030cf72afe00af14a84
+
+build:
+  noarch: python
+  script: {{ PYTHON }} -m pip install . -vv
+  number: 0
+
+requirements:
+  host:
+    - python >=3.8
+    - pip
+  run:
+    - python >=3.8
+    - openmm=7.6
+    - scipy
+    - numpy
+    - pyyaml
+    - parmed
+    - pytest
+    - pytest-cov
+    - codecov
+
+test:
+  imports:
+    - protex
+
+about:
+  home: https://github.com/florianjoerg/protex
+  summary: Proton exchange using OpenMM for ionic liquids
+  license: MIT
+  license_family: MIT
+  license_file: LICENSE
+  doc_url: https://florianjoerg.github.io/protex/
+
+extra:
+  recipe-maintainers:
+    - florianjoerg
+    - godenymarta