# IT4Innovations 2021
# LK

easyblock = 'PythonBundle'

name = 'ASE'
version = '3.21.1'

homepage = 'https://wiki.fysik.dtu.dk/ase'
description = """ASE is a python package providing an open source Atomic Simulation Environment
 in the Python scripting language.

From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
in C of functions in ASE.  ASE uses it automatically when installed."""

toolchain = {'name': 'intel', 'version': '2020a'}

dependencies = [
    ('Python', '3.8.6'),
    ('SciPy-bundle', '2020.11'),
    ('Tkinter', '%(pyver)s'),
    ('matplotlib', '3.3.3'),
    ('spglib-python', '1.16.0'),
]

use_pip = True
sanity_pip_check = True

# required because we're building Python packages (MarkupSafe,
# ase-ext) using Intel compilers on top of Python built with GCC.
check_ldshared = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
    ('MarkupSafe', '1.1.1', {
        'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
    }),
    ('Jinja2', '2.11.2', {
        'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
    }),
    ('Werkzeug', '1.0.1', {
        'checksums': ['6c80b1e5ad3665290ea39320b91e1be1e0d5f60652b964a3070216de83d2e47c'],
    }),
    ('click', '7.1.2', {
        'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
    }),
    ('itsdangerous', '1.1.0', {
        'checksums': ['321b033d07f2a4136d3ec762eac9f16a10ccd60f53c0c91af90217ace7ba1f19'],
    }),
    ('Flask', '1.1.2', {
        'checksums': ['4efa1ae2d7c9865af48986de8aeb8504bf32c7f3d6fdc9353d34b21f4b127060'],
    }),
    ('pytest-mock', '3.5.1', {
        'checksums': ['a1e2aba6af9560d313c642dae7e00a2a12b022b80301d9d7fc8ec6858e1dd9fc'],
    }),
    ('ase', version, {
        'checksums': ['78b01d88529d5f604e76bc64be102d48f058ca50faad72ac740d717545711c7b'],
    }),
    ('ase-ext', '20.9.0', {
        'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
    }),
]

sanity_check_paths = {
    'files': ['bin/ase'],
    'dirs': ['lib/python%(pyshortver)s/site-packages'],
}

# make sure Tkinter is available, otherwise 'ase gui' will not work
sanity_check_commands = ["python -c 'import tkinter' "]

moduleclass = 'chem'
