pyproject.toml

[tool.poetry]
name = "deep_gamma"
version = "0.1.0"
description = ""
authors = ["Kobi Felton <kobi.c.f@gmail.com>"]
# packages = [{ include = "deep_gamma" }, { include = "chemprop" }]

[tool.poetry.dependencies]
# COSMO-RS
cosmopy = { git = "https://github.com/sustainable-processes/COSMOpy.git", optional = true }
notify-run = { version = "^0.0.14", optional = true }

# Core dependencies
python = ">=3.8,<3.9.7 || >3.9.7,<3.11"
dagster = "0.12.14"
lmfit = "^1.0.2"
ray = { extras = ["default"], version = "^1.6.0" }
scikit-learn = "^1.0"
numpy = "^1.21.2"
pandas = "^1.3.3"
matplotlib = "^3.4.3"
tqdm = "^4.62.3"
typer = "^0.9.0"
CIRpy = "^1.0.2"
pyarrow = "^12.0.0"
wandb = "^0.12.4"
tensorboardX = "^2.4"
tensorboard = "^2.7.0"
chemprop = { path = "chemprop", develop = true }
thermo = "^0.2.10"
seaborn = "^0.11.2"
rdkit = "^2023.3.2"
umap-learn = "^0.5.3"
pura = "^0.2.4"
beautifulsoup4 = "^4.12.2"


[tool.poetry.dev-dependencies]
black = "^21.9b0"
ipykernel = "^6.4.1"
dagit = "^0.12.14"

[tool.poetry.extras]
cosmo = ["cosmopy", "notify-run"]

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"