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meta.yaml
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meta.yaml
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{% set name = "openff-evaluator" %}
{% set version = "0.3.9" %}
package:
name: {{ name }}-split
version: {{ version }}
source:
url: https://github.com/openforcefield/{{ name }}/archive/v{{ version }}.tar.gz
sha256: 70afc29806619e6ee558f83dfcb5a17178674c27da8c07753c87fef5fd93cd5b
build:
number: 0
outputs:
- name: {{ name|lower }}-base
script: build_base.sh
build:
noarch: python
requirements:
host:
- python >=3.6
- pip
run:
- python >=3.6
- openff-toolkit-base >=0.10.0
- numpy
- pandas
- openmm
- networkx
- pint
- packmol
- pymbar >=3.0.5
- mdtraj >=1.9.3
- dask >=2.7.0
- distributed >=2.7.0
- dask-jobqueue >=0.7.0
- uncertainties
- openmmtools
- pyyaml
- requests
- rdkit
- cmiles-base
- python-dateutil
- pydantic
test:
imports:
- openff.evaluator
- name: {{ name|lower }}
build:
noarch: python
requirements:
host:
- python >=3.6
- pip
run:
- python >=3.6
- yank >=0.25.2
- {{ pin_subpackage('openff-evaluator-base', exact=True) }}
test:
imports:
- openff.evaluator
about:
home: https://github.com/openforcefield/openff-evaluator
license: MIT
license_family: MIT
license_file: LICENSE
summary: A physical property evaluation toolkit from the Open Forcefield Consortium.
description: |
A physical property evaluation toolkit from the Open Forcefield Consortium.
doc_url: https://github.com/openforcefield/openff-evaluator
dev_url: https://github.com/openforcefield/openff-evaluator
extra:
recipe-maintainers:
- simonboothroyd