pyproject.toml

[tool.poetry]
name = "QD4CSP"
version = "0.1.0"
description = ""
authors = ["Marta Wolinska <marta.wolinska16@imperial.ac.uk>"]
readme = "README.md"
packages = [
    {include = "qd4csp"},
]


[tool.poetry.dependencies]
python = "^3.9, <3.11"
matplotlib = "^3.7.1"
numpy = "^1.24.3"
ase = "^3.22.1"
mp-api = "^0.33.3"
matgl = "^0.7.0"
dgl = "1.1.3"
tqdm = "^4.65.0"
megnet = "^1.3.2"
tensorflow = "^2.15.0"
spglib = "^2.0.2"
imageio = "^2.31.1"
pyxtal = "^0.5.8"
pandas = "^2.0.3"
vtk = "^9.2.6"
chemview = "^0.6"
pillow = "10.1.0"
scienceplots = "^2.1.0"
chgnet = "0.3.4"
pyshtools = ">4.10, <4.11"
gdown = "^5.1.0"
pymatgen = "^2023.9.25"
pydantic = "1.10.14"
nvidia-ml-py3 = "*"

[tool.poetry.group.dev.dependencies]
pytest = "^7.3.1"
pylint = "^2.17.4"
black = "^23.7.0"

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

[tool.poetry.scripts]
map-elites = "qd4csp.cli.map_elites.map_elites_main:run_map_elites_experiment"
download-data = "qd4csp.cli.reproduce_paper.download_data:download_data_folder"
prepare-reference-data = "qd4csp.cli.map_elites.prepare_reference_data:prepare_reference_data"
add-new-reference = "qd4csp.cli.map_elites.prepare_reference_data:create_new_reference_material"
reproduce-results = "qd4csp.cli.reproduce_paper.reproduce_paper_results:reproduce_results"
plot-experiment = "qd4csp.cli.utils.all_plots_for_single_experiment:plot_all_metrics_for_experiment_cli"
generate-config = "qd4csp.cli.utils.generate_pre_filled_config:generate_config"
chgnet-speed = "qd4csp.utils.chgnet_speed:chgnet_speed"