openff-interchange/pixi.toml at main · openforcefield/openff-interchange · GitHub

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
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
[workspace]
name = "openff-interchange"
channels = [ "conda-forge", "openeye" ]
platforms = [ "linux-64", "osx-arm64" ]

[dependencies]
pip = "*"
numpy = ">=2.2"
setuptools_scm = "*"
pydantic = "=2"
openff-toolkit-base = "0.18.*"
openff-interchange-base = ">=0.4.5"
rdkit = ">=2024"
openmm = "8.4.*"

[environments]
py311amber = [ "py311", "test", "typing", "ambertools", "mosdef" ]
py311openeye = [ "py311", "openeye", "test", "typing", "regression_tests", "engines" ]
py311examples = [ "py311", "openeye", "test", "engines", "examples" ]
py312amber = [ "py312", "test", "typing", "ambertools", "mosdef" ]
py312openeye = [ "py312", "openeye", "test", "typing", "regression_tests", "engines" ]
py312examples = [ "py312", "openeye", "test", "engines", "examples" ]
py313openeye = [ "py313", "openeye", "test", "typing", "regression_tests", "engines" ]
py313examples = [ "py313", "openeye", "test", "engines", "examples" ]
py311etc = [ "py311", "openeye", "mosdef", "test", "typing", "etc" ]
py312etc = [ "py312", "openeye", "mosdef", "test", "typing", "etc" ]
dev = [ "py312", "openeye", "test", "typing", "dev", "engines" ]
betas = [ "py311", "test", "typing", "engines", "betas" ]

[tasks]
postinstall = "pip install -e . plugins/"
run_mypy = { cmd = "python -m mypy -p 'openff.interchange'", depends-on = "postinstall" }
run_tests = { cmd = "python -m pytest openff/interchange/ --durations=20 -n logical", depends-on = "postinstall" }
run_examples = { cmd = "python -m pytest examples/ -n logical --durations=20 --nbval-lax --dist loadscope -p no:randomly", depends-on = "postinstall" }
run_regression_tests = { cmd = "sh devtools/scripts/run_regression_tests.sh", depends-on = "postinstall" }

[feature.ambertools.dependencies]
ambertools = "24.*"
numpy = "2.2.*"

[feature.betas]
channels = [ "openeye/label/rc", "conda-forge/label/openmm_rc", "openeye", "conda-forge" ]

[feature.betas.dependencies]
openeye-toolkits = "*"
openmm = "*"

[feature.dev.dependencies]
pre-commit = "*"

[feature.engines.dependencies]
# this conflicts with AmberTools because of NumPy 2.3,
# so cannot use this feature group alongside ambertools or mosdef features
gromacs = "*"
lammps = ">=2024.08.29"
numpy = ">=2.3"

# a separate feature group for things that don't fit nicely into the other categories
[feature.etc.dependencies]
# a Packmol install separate from AmberTools is needed to test PBCs
packmol = ">=20.15.0"
smirnoff-plugins = "2025.*"

[feature.examples.dependencies]
nbval = "*"
mdtraj = "*"
packmol = "*"
nglview = "*"
jax = "*"

[feature.mosdef.dependencies]
mbuild-base = "*"
foyer = "*"
numpy = "<2.3"
# arguably ought to stay in engines group, but Foyer and GROMACS are tightly coupled and
# bringing in AmberTools causes huge messes
gromacs = "*"

[feature.openeye.dependencies]
openeye-toolkits = "*"

[feature.py311.dependencies]
python = "3.11.*"

[feature.py312.dependencies]
python = "3.12.*"

[feature.py313.dependencies]
python = "3.13.*"

[feature.regression_tests.dependencies]
deepdiff = "<=8"
rich = ">=14.0.0,<15"
click = ">=8.1.8,<9"

[feature.test.dependencies]
pytest = "*"
pytest-cov = "*"
pytest-xdist = "*"
pytest-randomly = "*"
intermol = "*"
nglview = "*"
jax = "*"
pyedr = "*"
openff-nagl-base = "*"
openff-nagl-models = "*"

[feature.typing.dependencies]
mypy = "*"
pandas-stubs = "*"