pixi.toml

[project]
authors = ["Xiao Wang <wang3702@purdue.edu>", "Han Zhu <zhu773@purdue.edu>", "Genki Terashi <terashi@purdue.edu>", "Manav Taluja <taluja@purdue.edu>", "Daisuke Kihara <dkihara@purdue.edu>"]
channels = ["nvidia/label/cuda-11.8.0", "nvidia", "conda-forge", "pytorch"]
description = "DiffModeler is a computational tool using a diffusion model to automatically build full protein complex structure from cryo-EM maps at 0-20A resolution."
name = "diffmodeler"
platforms = ["linux-64"]
version = "2.1.0"

[tasks]

[dependencies]
python = "3.8.*"
cuda = {version = "*", channel="nvidia/label/cuda-11.8.0"}
pytorch = {version = "2.0.1.*", channel="pytorch"}
pytorch-cuda = {version = "11.8.*", channel="pytorch"}
numba = ">=0.58.1,<0.59"
numpy = ">=1.24.4,<2"
scipy = ">=1.10.1,<2"
tqdm = ">=4.66.6,<5"
mrcfile = ">=1.5.3,<2"
pyfftw = ">=0.13.1,<0.14"
requests = ">=2.32.3,<3"
plotly = ">=5.24.1,<6"
pandas = ">=2.0.3,<3"
setuptools = ">=75.1.0,<76"
mkl = "==2022.1.0"

[pypi-dependencies]
progress = ">=1.6, <2"
numba-progress = ">=1.1.0, <2"
biotempy = ">=2.1.2, <3"
kaleido = ">=0.2.1, <0.3"
prody = "==2.3.0"
biopython = "==1.73"
xmltramp2 = ">=3.1.1, <4"