-
-
Notifications
You must be signed in to change notification settings - Fork 3
/
meta.yaml
85 lines (74 loc) · 1.93 KB
/
meta.yaml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
{% set name = "openff-evaluator" %}
{% set version = "0.4.2" %}
package:
name: {{ name }}-split
version: {{ version }}
source:
url: https://github.com/openforcefield/{{ name }}/archive/v{{ version }}.tar.gz
sha256: c66217e648fae3268a645ddc96ba88b6e031557caacf75ad598b5ab193125952
build:
number: 2
outputs:
- name: {{ name|lower }}-base
script: build_base.sh
build:
noarch: python
requirements:
host:
- python >=3.8
- pip
run:
- python >=3.8
- openff-toolkit-base =>0.11.0
- pandas
- openmm >=7.6,<8
- networkx
- packmol
- pymbar
# https://github.com/openforcefield/openff-evaluator/issues/470#issuecomment-1248878110
- mdtraj !=1.9.5
- dask >=2.7.0
- distributed >=2.7.0
- dask-jobqueue >=0.8.0
- uncertainties
- openmmtools
- pyyaml
- requests
- rdkit
- python-dateutil
- pydantic <2.0.0a0
run_constrained:
- forcebalance >=1.9.5
test:
imports:
- openff.evaluator
- name: {{ name|lower }}
build:
noarch: python
requirements:
host:
- python >=3.8
- pip
run:
- python >=3.8
- yank >=0.25.2
- mdtraj >=1.9.3,<=1.9.4
- {{ 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
- mattwthompson
- j-wags