Vitor Hideyoshi
d400970e8f
- Replace atomsymb and atommass tuples with AtomInfo dataclass and PTable enum for atomic data - Refactor all usages to access atomic symbol and mass via PTable methods - Remove nptyping dependency, switch to numpy.typing for type annotations - Update molecule and atom classes to use new typing and atomic data access - Bump numpy version to 2.x and remove nptyping from dependencies
85 lines
1.5 KiB
TOML
85 lines
1.5 KiB
TOML
[project]
|
|
name = "diceplayer"
|
|
description = "Python Program for Molecular Optimization in Non-Vacuum Mediums"
|
|
authors = [
|
|
{ name = "Vitor Hideyoshi", email = "vitor.h.n.batista@gmail.com" },
|
|
{ name = "Herbert Georg", email = "hcgeorg@ufg.br" }
|
|
]
|
|
readme = "README.md"
|
|
license = "GPL-2.0-only"
|
|
scripts = { diceplayer = "diceplayer.__main__:main" }
|
|
requires-python = ">=3.9"
|
|
dynamic = ["version", "dependencies"]
|
|
|
|
|
|
# Poetry configuration
|
|
[tool.poetry]
|
|
version = "0.0.0"
|
|
|
|
|
|
[tool.poetry.dependencies]
|
|
numpy = "^2.0.2"
|
|
argparse = "^1.4.0"
|
|
setproctitle = "^1.3.2"
|
|
pyyaml = "^6.0"
|
|
pydantic = "^2.12.5"
|
|
typing-extensions = "^4.15.0"
|
|
|
|
|
|
[tool.poetry.group.dev.dependencies]
|
|
coverage = "^7.2.7"
|
|
isort = "^5.13.2"
|
|
black = "^24.4.2"
|
|
pre-commit = "^3.7.1"
|
|
poethepoet = "^0.27.0"
|
|
ruff = "^0.15.2"
|
|
|
|
|
|
# Build system
|
|
[tool.poetry-dynamic-versioning]
|
|
enable = true
|
|
vcs = "git"
|
|
|
|
[build-system]
|
|
requires = ["poetry-core"]
|
|
build-backend = "poetry_dynamic_versioning.backend"
|
|
|
|
|
|
# POE Tasks
|
|
[tool.poe.tasks]
|
|
create-hooks = "bash .githooks/set-hooks.sh"
|
|
tests = "python -m coverage run -m unittest discover -v"
|
|
tests-report = "python -m coverage xml"
|
|
|
|
|
|
|
|
# Tests
|
|
[tool.coverage.run]
|
|
omit = [
|
|
"tests/*",
|
|
]
|
|
|
|
|
|
|
|
# Linters
|
|
[tool.ruff.lint]
|
|
extend-select = ["I"]
|
|
ignore = [
|
|
"E741" # ambiguous variable name 'l', 'O', or 'I'
|
|
]
|
|
|
|
[tool.ruff.lint.isort]
|
|
known-first-party = ["jambo"]
|
|
section-order=[
|
|
"future",
|
|
"first-party",
|
|
"local-folder",
|
|
"third-party",
|
|
"standard-library",
|
|
]
|
|
lines-after-imports = 2
|
|
|
|
|
|
[tool.pyright]
|
|
venvPath = "."
|
|
venv = ".venv" |