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meta.yaml
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meta.yaml
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{% set name = "openff-toolkit" %}
{% set version = "0.16.3" %}
package:
name: openff-toolkit-split
version: {{ version }}
source:
- path: ./build_base.sh
- url: https://github.com/openforcefield/openff-toolkit/archive/{{ version }}.tar.gz
sha256: aeadd65152f24aa7dba4c795b3416f34c547215aeb7271fcdcaaf0cab402dbb4
build:
number: 0
outputs:
- name: openff-toolkit-base
script: build_base.sh
build:
noarch: python
requirements:
host:
- python >=3.9,<3.12
- pip
run:
- python >=3.9
- packaging
- numpy
- smirnoff99frosst
- openff-forcefields
- openff-amber-ff-ports >=0.0.4
- openff-units >=0.2.0
- openff-utilities
- networkx >=2.5
- xmltodict
- bson
- importlib-metadata >=4.10
- python-constraint
- cachetools
- cached-property
- typing_extensions
run_constrained:
- openforcefield ==9999999999
- pydantic <3.0.0a0
- qcportal >=0.50.0
# Remove when OpenEye has builds that use zstandard >=0.19
- zstandard ==0.18
test:
imports:
- openff.toolkit
- name: openff-toolkit
build:
noarch: python
requirements:
host:
- python >=3.9,<3.12
run:
- python >=3.9
- openmm >=7.6
- openff-interchange ~=0.3.19
- rdkit
- ambertools >=22
- mdtraj
- {{ pin_subpackage('openff-toolkit-base', exact=True) }}
- notebook
- ipywidgets
test:
requires:
- qcportal
imports:
- openff.toolkit
- rdkit
files:
- test_openff_toolkit.py
commands:
- python test_openff_toolkit.py
- name: openff-toolkit-examples
script: move-examples.sh
build:
noarch: python
requirements:
run:
- python >=3.9
- nglview
- jupyterlab
- openff-nagl >=0.3.7
- qcelemental
- qcportal >=0.50.0
- qcengine
- openmmforcefields
- pdbfixer
- {{ pin_subpackage('openff-toolkit', exact=True) }}
test:
files:
- test_examples_copied.py
source_files:
- examples
commands:
- python test_examples_copied.py
about:
home: https://openforcefield.org/
license: MIT
license_family: MIT
license_file: LICENSE
summary: A modern, extensible library for molecular mechanics force field science from the Open Force Field Initiative
description: |
The Open Force Field Toolkit, built by the Open Force Field Initiative, is a Python
toolkit for the development and application of modern molecular mechanics force fields
based on direct chemical perception and rigorous statistical parameterization methods.
doc_url: https://open-forcefield-toolkit.readthedocs.io/
dev_url: https://github.com/openforcefield/openff-toolkit
extra:
recipe-maintainers:
- jaimergp
- j-wags
- mattwthompson