Python 3.10 is clashing with torchani which requires an older python_abi
- adding tests
{% set name = "fegrow" %}
-{% set version = "1.0.1" %}
+{% set version = "1.0.2" %}
package:
name: {{ name|lower }}
@@ -10,40 +10,38 @@ source:
sha256: fbaecb550cd803cab4f4a4b18f6a63b094b07e57b725268e7116c37fbd6d6559
build:
- # Uncomment the following line if the package is pure Python and the recipe is exactly the same for all platforms.
- # It is okay if the dependencies are not built for all platforms/versions, although selectors are still not allowed.
- # See https://conda-forge.org/docs/maintainer/knowledge_base.html#noarch-python for more details.
- # noarch: python
- # If the installation is complex, or different between Unix and Windows, use separate bld.bat and build.sh files instead of this key.
- # By default, the package will be built for the Python versions supported by conda-forge and for all major OSs.
- # Add the line "skip: True # [py<35]" (for example) to limit to Python 3.5 and newer, or "skip: True # [not win]" to limit to Windows.
- # More info about selectors can be found in the conda-build docs:
- # https://docs.conda.io/projects/conda-build/en/latest/resources/define-metadata.html#preprocessing-selectors
script: {{ PYTHON }} -m pip install . -vv
number: 0
requirements:
host:
- - python>=3.7
+ - python >=3.7, <3.10
- pip
run:
- - python
+ - python >=3.7
+ - openmm-torch >=0.7
+ - openmmforcefields >=0.9.0
- openbabel
- - mols2grid>=0.2.4
- rdkit
- - prody>=2.0.2
+ - mols2grid >=0.2.4
- openff-toolkit-base >=0.10.0
- parmed
- openmm >=7.5.0
- - openmmforcefields>=0.9.0
- typing-extensions
- pdbfixer
- tqdm
- - openbabel
- - mols2grid>=0.2.4
- torchani
- - openmm-torch
- - py3dmol # pip?
+ - py3dmol
+ - prody >=2.0.2
+
+test:
+ imports:
+ - fegrow
+ requires:
+ - python
+ - pytest
+ commands:
+ - python -c "import pytest; from fegrow.testing import loc ; pytest.main([loc])"
about:
home: https://cole-group.github.io/FEgrow/
