-
Notifications
You must be signed in to change notification settings - Fork 4
/
pyproject.toml
94 lines (86 loc) · 2.98 KB
/
pyproject.toml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
[build-system]
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4", "reentry"]
build-backend = "flit_core.buildapi"
[project]
name = "aiida-crystal-dft"
dynamic = ["version"] # read from aiida_crystal_dft/__init__.py
description = """Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the cloud infrastructures
(currently, MPDS)"""
authors = [{name = "Andrey Sobolev, based on aiida-crystal17 plugin by Chris Sewell", email = "[email protected]"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 4 - Beta",
"Framework :: AiiDA",
"License :: OSI Approved :: MIT License",
"Intended Audience :: Science/Research",
"Operating System :: OS Independent",
"Programming Language :: Python",
"Programming Language :: Python :: 3",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Topic :: Scientific/Engineering",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Information Analysis"
]
keywords = ["aiida", "plugin"]
requires-python = ">=3.8"
dependencies = [
"numpy >= 1.17.5",
"scipy >= 1.2.1",
"aiida-core >= 2.0.2",
"pycrystal >= 1.0.10",
"mpds_client >= 0.24",
"pyparsing > 2.3.1",
"ase >= 3.19",
"spglib == 2.0.2",
"jinja2 >= 2.10",
"jsonschema >= 3.0.1",
"click >= 7.1.1",
"packaging"
]
[project.optional-dependencies]
testing = [
"mock==2.0.0",
"pgtest>=1.1.0",
"sqlalchemy-diff==0.1.3",
"pytest>=6.2.0",
"wheel>=0.31",
"aiida-testing-dev",
"coverage",
"flake8",
"pytest",
"pytest-cov",
"pytest-timeout",
"reentry"
]
pre-commit = [
"pre-commit==1.10.5",
"yapf==0.22.0",
"prospector==1.1.2",
"pylint==1.8.4"
]
docs = [
"sphinx"
]
[project.urls]
Source = "https://github.com/tilde-lab/aiida-crystal-dft"
[project.entry-points."aiida.data"]
"crystal_dft.basis" = "aiida_crystal_dft.data.basis:CrystalBasisData"
"crystal_dft.basis_family" = "aiida_crystal_dft.data.basis_family:CrystalBasisFamilyData"
[project.entry-points."aiida.calculations"]
"crystal_dft.serial" = "aiida_crystal_dft.calculations.serial:CrystalSerialCalculation"
"crystal_dft.parallel" = "aiida_crystal_dft.calculations.parallel:CrystalParallelCalculation"
"crystal_dft.properties" = "aiida_crystal_dft.calculations.properties:PropertiesCalculation"
[project.entry-points."aiida.parsers"]
"crystal_dft" = "aiida_crystal_dft.parsers.cry_pycrystal:CrystalParser"
"crystal_dft.properties" = "aiida_crystal_dft.parsers.properties:PropertiesParser"
[project.entry-points."aiida.workflows"]
"crystal_dft.base" = "aiida_crystal_dft.workflows.base:BaseCrystalWorkChain"
[project.entry-points."aiida.cmdline.data"]
"crystal_dft" = "aiida_crystal_dft.cli.basis:basis_set"
[tool.flit.module]
name = "aiida_crystal_dft"