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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,21 +1,30 @@ | ||
[build-system] | ||
requires = ["setuptools"] | ||
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 = "The NOMAD Authors" }] | ||
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", | ||
] | ||
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||
[project.urls] | ||
homepage = "https://github.com/nomad-coe/simulation-parsers" | ||
"Homepage" = "https://github.com/nomad-coe/simulation-parsers" | ||
"Bug Tracker" = "https://github.com/nomad-coe/simulation-parsers/issues" | ||
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||
[project.optional-dependencies] | ||
dev = [ | ||
|
@@ -32,16 +41,18 @@ dev = [ | |
where = [ | ||
".", | ||
"simulationparsers/abacus", | ||
"simulationparsers/wannier90", | ||
"simulationparsers/magres", | ||
] | ||
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||
[tool.ruff] | ||
include = ["simulationparsers/*.py", "tests/*.py"] | ||
select = [ | ||
lint.select = [ | ||
"E", # pycodestyle | ||
"W", # pycodestyle | ||
"PL", # pylint | ||
] | ||
ignore = [ | ||
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 | ||
|
@@ -56,7 +67,24 @@ ignore = [ | |
"PLR1714", # consider-using-in | ||
"PLR5501", # else-if-used | ||
] | ||
fixable = ["ALL"] | ||
lint.fixable = ["ALL"] | ||
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||
# Same as Black. | ||
line-length = 88 | ||
indent-width = 4 | ||
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||
[tool.ruff.format] | ||
# use single quotes for strings. | ||
quote-style = "single" | ||
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||
# indent with spaces, rather than tabs. | ||
indent-style = "space" | ||
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||
# Like Black, respect magic trailing commas. | ||
skip-magic-trailing-comma = false | ||
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||
# Like Black, automatically detect the appropriate line ending. | ||
line-ending = "auto" | ||
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[tool.setuptools.package-data] | ||
simulationparsers = ['*/metadata.yaml', '*/README.md'] |
Submodule wannier90
updated
15 files
+3 −0 | .github/workflows/actions.yaml | |
+1 −8 | nomad.yaml | |
+1 −6 | pyproject.toml | |
+41 −0 | src/nomad_parser_wannier90/band_parser.py | |
+49 −0 | src/nomad_parser_wannier90/dos_parser.py | |
+103 −0 | src/nomad_parser_wannier90/hr_parser.py | |
+1 −0 | src/nomad_parser_wannier90/nomad_plugin.yaml | |
+181 −321 | src/nomad_parser_wannier90/parser.py | |
+281 −0 | src/nomad_parser_wannier90/win_parser.py | |
+22 −0 | tests/__init__.py | |
+507 −0 | tests/data/lk99_liangsi_1/k000.win | |
+349 −0 | tests/data/lk99_liangsi_1/k000.wout | |
+3,974 −0 | tests/data/lk99_liangsi_1/k000_band.dat | |
+1,870 −0 | tests/data/lk99_liangsi_1/k000_hr.dat | |
+15 −56 | tests/test_parser.py |