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new file: a/ASE/ASE-3.21.1-intel-2020a.eb new file: c/CMake/CMake-3.18.4-GCCcore-9.3.0.eb new file: c/cURL/cURL-7.72.0-GCCcore-9.3.0.eb new file: e/Eigen/Eigen-3.3.8-GCCcore-9.3.0.eb new file: f/freetype/freetype-2.10.3-GCCcore-9.3.0.eb new file: g/GPAW-setups/GPAW-setups-0.9.20000.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-ASE-3.21.1.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-Py-3.7.eb new file: h/hypothesis/hypothesis-5.41.2-GCCcore-9.3.0.eb new file: i/iccifort/iccifort-2020.4.304.eb new file: l/libarchive/libarchive-3.4.3-GCCcore-9.3.0.eb new file: l/libjpeg-turbo/libjpeg-turbo-2.0.5-GCCcore-9.3.0.eb new file: m/matplotlib/matplotlib-3.3.3-intel-2020a.eb new file: n/NASM/NASM-2.15.05-GCCcore-9.3.0.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0.eb new file: p/Pillow/Pillow-8.0.1-GCCcore-9.3.0.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0.eb new file: p/pybind11/pybind11-2.6.0-GCCcore-9.3.0.eb new file: s/SQLite/SQLite-3.33.0-GCCcore-9.3.0.eb new file: s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020a.eb new file: s/spglib-python/spglib-python-1.16.0-intel-2020a.eb new file: t/Tkinter/Tkinter-3.8.6-GCCcore-9.3.0.eb
74 lines
2.3 KiB
Plaintext
74 lines
2.3 KiB
Plaintext
# IT4Innovations 2021
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# LK
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easyblock = 'PythonBundle'
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name = 'ASE'
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version = '3.21.1'
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homepage = 'https://wiki.fysik.dtu.dk/ase'
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description = """ASE is a python package providing an open source Atomic Simulation Environment
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in the Python scripting language.
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From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
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in C of functions in ASE. ASE uses it automatically when installed."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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dependencies = [
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('Tkinter', '%(pyver)s'),
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('matplotlib', '3.3.3'),
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('spglib-python', '1.16.0'),
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]
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use_pip = True
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sanity_pip_check = True
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# required because we're building Python packages (MarkupSafe,
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# ase-ext) using Intel compilers on top of Python built with GCC.
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check_ldshared = True
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exts_default_options = {'source_urls': [PYPI_SOURCE]}
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exts_list = [
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('MarkupSafe', '1.1.1', {
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'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
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}),
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('Jinja2', '2.11.2', {
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'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
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}),
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('Werkzeug', '1.0.1', {
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'checksums': ['6c80b1e5ad3665290ea39320b91e1be1e0d5f60652b964a3070216de83d2e47c'],
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}),
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('click', '7.1.2', {
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'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
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}),
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('itsdangerous', '1.1.0', {
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'checksums': ['321b033d07f2a4136d3ec762eac9f16a10ccd60f53c0c91af90217ace7ba1f19'],
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}),
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('Flask', '1.1.2', {
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'checksums': ['4efa1ae2d7c9865af48986de8aeb8504bf32c7f3d6fdc9353d34b21f4b127060'],
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}),
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('pytest-mock', '3.5.1', {
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'checksums': ['a1e2aba6af9560d313c642dae7e00a2a12b022b80301d9d7fc8ec6858e1dd9fc'],
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}),
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('ase', version, {
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'checksums': ['78b01d88529d5f604e76bc64be102d48f058ca50faad72ac740d717545711c7b'],
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}),
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('ase-ext', '20.9.0', {
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'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
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}),
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]
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sanity_check_paths = {
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'files': ['bin/ase'],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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# make sure Tkinter is available, otherwise 'ase gui' will not work
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sanity_check_commands = ["python -c 'import tkinter' "]
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moduleclass = 'chem'
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