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easybuild/easyconfigs/v/VASP/VASP-6.4.3-intel-2024a.eb

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# This build enables both HDF5 and Wannier-90, both are optional but recommended
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# It also upgrades the build to Intel's OneAPI
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# Furthermore, it sets the vdw_kernel as an external file (courtesy of Mikael Öhman)
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# Furthermore, it sets the vdw_kernel as an external file (courtesy of Mikael Öhman)
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# Author: J. Saßmannshausen (Imperial College London/UK)
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easyblock = 'MakeCp'
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version = '6.4.3'
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homepage = 'http://www.vasp.at'
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description = """The Vienna Ab initio Simulation Package (VASP) is a
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computer program for atomic scale materials modelling, e.g. electronic
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description = """The Vienna Ab initio Simulation Package (VASP) is a
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computer program for atomic scale materials modelling, e.g. electronic
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structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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@@ -56,8 +56,8 @@ buildopts += 'DEPS=1 ' # required for VASP parallel builds
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# Testing, can take a long time!
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# This section has been taken from VASP-6.3.2-nvofbf-2022.07.eb
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# The important bit seems to be to set ulimit -s to unlimited, as else segfaults
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# will occure during some of the tests.
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# The important bit seems to be to set ulimit -s to unlimited, as else segfaults
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# will occure during some of the tests.
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# https://www.vasp.at/wiki/index.php/Validation_tests
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# it is recommended to run the testsuite with 4 MPI processes,

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