-
Notifications
You must be signed in to change notification settings - Fork 0
/
pyproject.toml
105 lines (95 loc) · 4.83 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
95
96
97
98
99
100
101
102
103
104
105
[build-system]
requires = ["flit_core >=3.2,<4"]
build-backend = "flit_core.buildapi"
[project]
name = "aiida-nanotech-empa"
dynamic = ["version"]
description = "AiiDA plugins and workflows developed at nanotech@surfaces group from Empa."
authors = [{name = "nanotech@surfaces"}]
readme = "README.md"
license = {file = "LICENSE"}
classifiers = [
"Development Status :: 5 - Production/Stable",
"Framework :: AiiDA",
"Intended Audience :: Science/Research",
"License :: OSI Approved :: MIT License",
"Natural Language :: English",
"Programming Language :: Python",
"Programming Language :: Python :: 3.9",
"Programming Language :: Python :: 3.10",
"Programming Language :: Python :: 3.11",
"Topic :: Scientific/Engineering",
]
requires-python = ">=3.9"
dependencies = [
"aiida-core>=2.4.3,<3.0.0",
"aiida-quantumespresso~=4.4",
"aiida-pseudo~=1.0",
"aiida-cp2k>=2.1.0b0,<3.0.0",
"ase~=3.21",
"aiida-gaussian~=2.0",
"pillow>=8.0.0",
"more-itertools",
]
[project.urls]
Homepage = "https://github.com/nanotech-empa/aiida-nanotech-empa"
[project.optional-dependencies]
dev = [
"pgtest~=1.3.1",
"pytest~=6.0",
"pytest-cov",
"pre-commit>=2.19",
"bumpver==2022.1119",
"coverage",
]
[project.entry-points."aiida.parsers"]
"nanotech_empa.pp" = "aiida_nanotech_empa.parsers:PpParser"
"nanotech_empa.cp2k_gw_parser" = "aiida_nanotech_empa.parsers:Cp2kGwParser"
"nanotech_empa.cp2k_neb_parser" = "aiida_nanotech_empa.parsers:Cp2kNebParser"
"nanotech_empa.gaussian.cubegen_pymol" = "aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser"
"nanotech_empa.gaussian.casscf" = "aiida_nanotech_empa.parsers:GaussianCasscfParser"
[project.entry-points."aiida.calculations"]
"nanotech_empa.stm" = "aiida_nanotech_empa.plugins:StmCalculation"
"nanotech_empa.overlap" = "aiida_nanotech_empa.plugins:OverlapCalculation"
"nanotech_empa.afm" = "aiida_nanotech_empa.plugins:AfmCalculation"
"nanotech_empa.hrstm" = "aiida_nanotech_empa.plugins:HrstmCalculation"
[project.entry-points."aiida.workflows"]
"nanotech_empa.nanoribbon" = "aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain"
"nanotech_empa.gaussian.scf" = "aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain"
"nanotech_empa.gaussian.relax" = "aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain"
"nanotech_empa.gaussian.delta_scf" = "aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain"
"nanotech_empa.gaussian.natorb" = "aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain"
"nanotech_empa.gaussian.spin" = "aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain"
"nanotech_empa.gaussian.hf_mp2" = "aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain"
"nanotech_empa.gaussian.constr_opt_chain" = "aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain"
"nanotech_empa.gaussian.casscf" = "aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain"
"nanotech_empa.gaussian.casscf_series" = "aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain"
"nanotech_empa.gaussian.nics" = "aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain"
"nanotech_empa.cp2k.geo_opt" = "aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain"
"nanotech_empa.cp2k.fragment_separation" = "aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain"
"nanotech_empa.cp2k.ads_gw_ic" = "aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain"
"nanotech_empa.cp2k.molecule_gw" = "aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain"
"nanotech_empa.cp2k.mol_opt_gw" = "aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain"
"nanotech_empa.cp2k.pdos" = "aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain"
"nanotech_empa.cp2k.orbitals" = "aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain"
"nanotech_empa.cp2k.stm" = "aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain"
"nanotech_empa.cp2k.afm" = "aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain"
"nanotech_empa.cp2k.hrstm" = "aiida_nanotech_empa.workflows.cp2k:Cp2kHrstmWorkChain"
"nanotech_empa.cp2k.diag" = "aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain"
"nanotech_empa.cp2k.replica" = "aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain"
"nanotech_empa.cp2k.neb" = "aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain"
"nanotech_empa.cp2k.phonons" = "aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain"
"nanotech_empa.cp2k.reftraj" = "aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain"
[project.entry-points."aiida.schedulers"]
slurm_ethz_euler = "aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler"
[tool.bumpver]
current_version = "v1.0.0b7"
version_pattern = "vMAJOR.MINOR.PATCH[PYTAGNUM]"
commit_message = "Bump version {old_version} -> {new_version}."
commit = true
tag = true
push = true
[tool.bumpver.file_patterns]
"aiida_nanotech_empa/version.py" = [
'__version__ = "{pep440_version}"',
]