Adapt new plugin structure #4
Description
@ladinesa would you mind adapting the new plugin structure?
I would also like to request if we can rename the repo and the package to follow more the style I mentioned in the data repo: i.e., we call the repo "nomad-simulation-parsers" and the package is called "nomad_simulation_parsers".
We have to decide about the folder structure, but I'd go with the src thingy (then we will have src/nomad_simulation_parsers/... instead of simulationparsers).
Furthermore, can we change the content of the pyproject.toml to have:
[build-system]
requires = ["setuptools>=61.0.0", "setuptools-scm>=8.0"]
build-backend = "setuptools.build_meta"
[project]
name = 'simulationparsers'
version = '1.1'
description = 'Collection of NOMAD parsers for simulation codes.'
readme = "README.md"
authors = [
{ name = "Alvin Noe Ladines", email = "[email protected]" },
{ name = "Jose M. Pizarro", email = "[email protected]" },
]
maintainers = [
{ name = "Alvin Noe Ladines", email = "[email protected]" },
{ name = "Jose M. Pizarro", email = "[email protected]" },
]
license = { file = "LICENSE" }
requires-python = ">=3.9"
dependencies = [
"nomad-lab>=1.2.0",
"nomad-schema-plugin-run@git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@develop",
]
[project.urls]
"Homepage" = "https://github.com/nomad-coe/simulation-parsers"
"Bug Tracker" = "https://github.com/nomad-coe/simulation-parsers/issues"
[project.optional-dependencies]
dev = [
'mypy==1.0.1',
'pytest>= 5.3.0, < 6.0.0',
'pytest-timeout==1.4.2',
'pytest-cov==2.7.1',
'astroid==2.11.7',
'typing-extensions==4.4.0',
'ruff==0.1.4'
]
[tool.setuptools.packages.find]
where = [
".",
"simulationparsers/abacus",
"simulationparsers/wannier90",
"simulationparsers/magres",
]
[tool.ruff]
include = ["simulationparsers/*.py", "tests/*.py"]
lint.select = [
"E", # pycodestyle
"W", # pycodestyle
"PL", # pylint
]
lint.ignore = [
"E501", # Line too long ({width} > {limit} characters)
"E701", # Multiple statements on one line (colon)
"E731", # Do not assign a lambda expression, use a def
"E402", # Module level import not at top of file
"PLR0911", # Too many return statements
"PLR0912", # Too many branches
"PLR0913", # Too many arguments in function definition
"PLR0915", # Too many statements
"PLR2004", # Magic value used instead of constant
"PLW0603", # Using the global statement
"PLW2901", # redefined-loop-name
"PLR1714", # consider-using-in
"PLR5501", # else-if-used
]
lint.fixable = ["ALL"]
# Same as Black.
line-length = 88
indent-width = 4
[tool.ruff.format]
# use single quotes for strings.
quote-style = "single"
# indent with spaces, rather than tabs.
indent-style = "space"
# Like Black, respect magic trailing commas.
skip-magic-trailing-comma = false
# Like Black, automatically detect the appropriate line ending.
line-ending = "auto"
[tool.setuptools.package-data]
simulationparsers = ['*/metadata.yaml', '*/README.md']Adapting the proper paths? I am happy to discuss this.
And the other points! Let me know what you think 🙂