-
Notifications
You must be signed in to change notification settings - Fork 1
/
pyproject.toml
77 lines (66 loc) · 2.56 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
[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "aiida_user_addons"
authors = [{name = "Bonan Zhu", email = "[email protected]"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Programming Language :: Python",
"Intended Audience :: Science/Research",
"Natural Language :: English",
"Framework :: AiiDA",
"Development Status :: 5 - Production/Stable",
"Environment :: Plugins",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Programming Language :: Python :: 3.8",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Topic :: Scientific/Engineering :: Physics",
"Topic :: Scientific/Engineering :: Chemistry",
"Framework :: AiiDA"
]
dynamic = ["version"]
dependencies = [
"aiida-vasp>=2.0",
"aiida-grouppathx",
"aiida-phonopy @ git+https://github.com/zhubonan/aiida-phonopy@bz-changes#egg=aiida-phonopy",
"aiida-core>=2.0.1,<3",
"aiida-castep>=1.2.0a5,<3",
"bsym~=1.1",
"sumo~=2.3",
"adjustText"
]
requires-python=">=3.8"
keywords = ["aiida", "plugin", "vasp", "castep", "electronic structure"]
description = "Additional workflows and tools for working with AiiDA"
[project.urls]
Home = "https://github.com/zhubonan/aiida_user_addons"
[project.optional-dependencies]
tests = [
"aiida-core[tests]~=2.2",
]
pre-commit = [
"aiida-core[pre-commit]~=2.2",
]
docs = [
"sphinx"
]
[project.entry-points."aiida.workflows"]
"vaspu.relax" = "aiida_user_addons.vworkflows.relax:VaspRelaxWorkChain"
"vaspu.converge" = "aiida_user_addons.vworkflows.new_conv:VaspConvergenceWorkChain"
"vaspu.vasp" = "aiida_user_addons.vworkflows.vasp:VaspWorkChain"
"vaspu.bands" = "aiida_user_addons.vworkflows.new_bands:VaspBandsWorkChain"
"vaspu.hybrid_bands" = "aiida_user_addons.vworkflows.new_bands:VaspHybridBandsWorkChain"
"vaspu.phonopy" = "aiida_user_addons.vworkflows.phonon_wc:VaspAutoPhononWorkChain"
"vaspu.magnetic" = "aiida_user_addons.vworkflows.magnetic:SpinEnumerateWorkChain"
"vaspu.delithiate" = "aiida_user_addons.vworkflows.delithiate:SimpleDelithiateWorkChain"
"vaspu.voltage_curve" = "aiida_user_addons.vworkflows.voltage_curve:VoltageCurveWorkChain"
[project.entry-points."aiida.cmdline.data"]
"addons" = "aiida_user_addons.cmdline.cmd_addons:addons"
[project.entry-points."aiida.schedulers"]
"sgenodetail" = "aiida_user_addons.schedulers.sgenodetail:SgeNoDetailScheduler"
[project.scripts]
"vasp-dryrun" = "aiida_user_addons.cmdline.cmd_vasp_dryrun:cmd_vasp_dryrun"