3099662df2
In #44425, we add stricter variant audits that catch expressions that can never match. This fixes 13 packages that had this type of issue. Most packages had lingering spec expressions from before conditional variants with `when=` statements were added. For example: * Given `conflicts("+a", when="~b")`, if the package has since added `variant("a", when="+b")`, the conflict is no longer needed, because `a` and `b` will never exist together. * Similarly, two packages that depended on `py-torch` depended on `py-torch~cuda~cudnn`, which can't match because the `cudnn` variant doesn't exist when `cuda` is disabled. Note that neither `+foo` or `~foo` match (intentionally) if the `foo` variant doesn't exist. * Some packages referred to impossible version/variant combinations, e.g., `ceed@1.0.0+mfem~petsc` when the `petsc` variant only exist at version `2` or higher. Some of these correct real issues (e.g. the `py-torch` dependencies would have never worked). Others simply declutter old code in packages by making all constraints consistent with version and variant updates. The only one of these that I think is not all that useful is the one for `acts`, where looping over `cxxstd` versions and package versions ends up adding some constraints that are impossible. The additional dependencies could never have happened and the code is more complicated with the needed extra constriant. I think *probably* the best thing to do in `acts` is to just not to use a loop and to write out the constraints explicitly, but maybe the code is easier to maintain as written. Signed-off-by: Todd Gamblin <tgamblin@llnl.gov>
985 lines
36 KiB
Python
985 lines
36 KiB
Python
# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import datetime as dt
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import os
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from spack.package import *
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class Lammps(CMakePackage, CudaPackage, ROCmPackage, PythonExtension):
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"""LAMMPS stands for Large-scale Atomic/Molecular Massively
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Parallel Simulator.
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"""
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homepage = "https://www.lammps.org/"
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url = "https://github.com/lammps/lammps/archive/patch_1Sep2017.tar.gz"
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git = "https://github.com/lammps/lammps.git"
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tags = ["ecp", "ecp-apps"]
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maintainers("rbberger")
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license("GPL-2.0-only")
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# rules for new versions and deprecation
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# * new stable versions should be added to stable_versions set
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# * a stable version that has updates and any of its outdated update releases should be
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# marked deprecated=True
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# * patch releases older than a stable release should be marked deprecated=True
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version("develop", branch="develop")
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version(
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"20240829",
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sha256="6112e0cc352c3140a4874c7f74db3c0c8e30134024164509ecf3772b305fde2e",
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preferred=True,
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)
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version(
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"20240627",
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sha256="2174a99d266279823a8c57629ee1c21ec357816aefd85f964d9f859fe9222aa5",
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deprecated=True,
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)
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version(
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"20240417",
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sha256="158b288725c251fd8b30dbcf61749e0d6a042807da92af865a7d3c413efdd8ea",
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deprecated=True,
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)
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version(
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"20240207.1",
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sha256="3ba62c2a1ed463fceedf313a1c3ea2997994aa102379a8d35b525ea424f56776",
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deprecated=True,
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)
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version(
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"20240207",
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sha256="d518f32de4eb2681f2543be63926411e72072dd7d67c1670c090b5baabed98ac",
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deprecated=True,
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)
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version(
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"20231121",
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sha256="704d8a990874a425bcdfe0245faf13d712231ba23f014a3ebc27bc14398856f1",
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deprecated=True,
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)
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version(
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"20230802.4", sha256="6eed007cc24cda80b5dd43372b2ad4268b3982bb612669742c8c336b79137b5b"
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)
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version(
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"20230802.3",
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sha256="6666e28cb90d3ff01cbbda6c81bdb85cf436bbb41604a87f2ab2fa559caa8510",
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deprecated=True,
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)
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version(
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"20230802.2",
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sha256="3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a",
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deprecated=True,
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)
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version(
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"20230802.1",
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sha256="0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0",
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deprecated=True,
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)
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version(
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"20230802",
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sha256="48dc8b0b0583689e80ea2052275acbc3e3fce89707ac557e120db5564257f7df",
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deprecated=True,
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)
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version(
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"20230615",
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sha256="8470ed7b26ccd3728f4b44a7f1c520f1af23a648af685fd30b42b840fdfae2ff",
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deprecated=True,
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)
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version(
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"20230328",
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sha256="14f5a5c37e4b46466e90d8b35476800e66acee74999f7358f4c12dfe662bfd99",
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deprecated=True,
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)
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version(
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"20230208",
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sha256="60221242145da4479e5b207d9a0eed90af4168d7a297b4dc8c0e7f2b3215602e",
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deprecated=True,
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)
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version(
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"20221222",
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sha256="75372ee7ef982767fc4ed4dc95e20ddca8247419adeb0c1276c40e43d1eab955",
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deprecated=True,
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)
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version(
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"20221103",
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sha256="d28517b84b157d4e46a1a64ed787b4662d8f2f5ade3f5a04bb0caed068f32f7e",
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deprecated=True,
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)
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version(
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"20220915",
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sha256="392b8d35fc7919b0efaf8b389259a9b795a817e58e75e380467c63d03a0dab75",
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deprecated=True,
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)
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version(
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"20220803",
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sha256="f37cb0b35c1682ffceae5826aadce47278aa7003099a1655fcea43acd7d37926",
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deprecated=True,
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)
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version(
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"20220623.4", sha256="42541b4dbd0d339d16ddb377e76d192bc3d1d5712fdf9e2cdc838fc980d0a0cf"
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)
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version(
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"20220623.3",
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sha256="8a276a01b50d37eecfe6eb36f420f354cde51936d20aca7944dea60d3c098c89",
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deprecated=True,
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)
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version(
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"20220623.2",
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sha256="8a560213e83919623525c4a7c4b5f0eda35cdf3b0c0e6548fd891379e04ca9e6",
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deprecated=True,
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)
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version(
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"20220623.1",
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sha256="58e3b2b984f8935bb0db5631e143be2826c45ffd48844f7c394f36624a3e17a2",
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deprecated=True,
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)
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version(
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"20220623",
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sha256="d27ede095c9f00cd13a26f967a723d07cf8f4df65c700ed73573577bc173d5ce",
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deprecated=True,
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)
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version(
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"20220602",
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sha256="3e8f54453e53b3b387a68317277f832b8cf64a981e64b21e98bb37ea36ac4a60",
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deprecated=True,
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)
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version(
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"20220504",
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sha256="fe05bae8090fd0177b3c1b987cd32a9cb7cd05d790828ba954c764eb52e10b52",
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deprecated=True,
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)
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version(
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"20220324",
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sha256="d791cc93eedfc345fdf87bfa5b6f7e17e461f86ba197f9e9c3d477ce8657a7ef",
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deprecated=True,
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)
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version(
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"20220217",
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sha256="e5bd2bf325835fa98d1b95f0667c83076580916027df5b8109d5470d1b97da98",
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deprecated=True,
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)
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version(
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"20220107",
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sha256="fbf6c6814968ae0d772d7b6783079ff4f249a8faeceb39992c344969e9f1edbb",
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deprecated=True,
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)
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version(
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"20211214",
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sha256="9f7b1ee2394678c1a6baa2c158a62345680a952eee251783e3c246b3f12db4c9",
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deprecated=True,
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)
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version(
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"20211027",
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sha256="c06f682fcf9d5921ca90c857a104e90fba0fe65decaac9732745e4da49281938",
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deprecated=True,
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)
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version(
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"20210929.3", sha256="e4c274f0dc5fdedc43f2b365156653d1105197a116ff2bafe893523cdb22532e"
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)
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version(
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"20210929.2",
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sha256="9318ca816cde16a9a4174bf22a1966f5f2155cb32c0ad5a6757633276411fb36",
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deprecated=True,
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)
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version(
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"20210929.1",
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sha256="5000b422c9c245b92df63507de5aa2ea4af345ea1f00180167aaa084b711c27c",
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deprecated=True,
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)
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version(
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"20210929",
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sha256="2dff656cb21fd9a6d46c818741c99d400cfb1b12102604844663b655fb2f893d",
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deprecated=True,
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)
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version(
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"20210920",
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sha256="e3eba96933c1dd3177143c7ac837cae69faceba196948fbad2970425db414d8c",
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deprecated=True,
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)
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version(
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"20210831",
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sha256="532c42576a79d72682deaf43225ca773ed9f9e35deb484a82f91905b6cba23ec",
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deprecated=True,
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)
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version(
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"20210730",
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sha256="c5e998c8282a835d2bcba4fceffe3cecdf9aed9bdf79fa9c945af573e632f6e7",
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deprecated=True,
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)
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version(
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"20210728",
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sha256="6b844d2c3f7170a59d36fbf761483aa0c63d95eda254d00fe4d10542403abe36",
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deprecated=True,
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)
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version(
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"20210702",
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sha256="4fdd8ca2dbde8809c0048716650b73ae1f840e22ebe24b25f6f7a499377fea57",
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deprecated=True,
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)
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version(
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"20210527",
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sha256="f9f29970941f406d5c250de52a4cd07e5a4e44ae3b5ffed46edd019d998b8c33",
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deprecated=True,
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)
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version(
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"20210514",
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sha256="74d9c4386f2181b15a024314c42b7a0b0aaefd3b4b947aeca00fe07e5b2f3317",
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deprecated=True,
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)
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version(
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"20210408",
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sha256="1645147b7777de4f616b8232edf0b597868084f969c777fa0a757949c3f71f56",
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deprecated=True,
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)
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version(
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"20210310",
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sha256="25708378dbeccf794bc5045aceb84380bf4a3ca03fc8e5d150a26ca88d371474",
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deprecated=True,
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)
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version(
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"20210210",
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sha256="2c5ba2c7935ad559ca94ee826e8727e65b49ef4582eb856534fffba70e44101a",
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deprecated=True,
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)
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version("20201029", sha256="759705e16c1fedd6aa6e07d028cc0c78d73c76b76736668420946a74050c3726")
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version(
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"20200721",
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sha256="845bfeddb7b667799a1a5dbc166b397d714c3d2720316604a979d3465b4190a9",
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deprecated=True,
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)
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version(
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"20200630",
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sha256="413cbfabcc1541a339c7a4ab5693fbeb768f46bb1250640ba94686c6e90922fc",
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deprecated=True,
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)
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version(
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"20200505",
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sha256="c49d77fd602d28ebd8cf10f7359b9fc4d14668c72039028ed7792453d416de73",
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deprecated=True,
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)
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version("20200303", sha256="a1a2e3e763ef5baecea258732518d75775639db26e60af1634ab385ed89224d1")
|
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version(
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"20200227",
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sha256="1aabcf38bc72285797c710b648e906151a912c36b634a9c88ac383aacf85516e",
|
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deprecated=True,
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)
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version(
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"20200218",
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sha256="73bcf146660804ced954f6a0a8dce937482677778d46018ca5a688127bf97211",
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deprecated=True,
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)
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version(
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"20200204",
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sha256="3bf3de546ede34ffcd89f1fca5fd66aa78c662e7c8a76e30ce593e44a00d23ce",
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deprecated=True,
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)
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version(
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"20200124",
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sha256="443829560d760690e1ae21ad54922f56f34f640a81e817f5cc65d2a4af3a6a5d",
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deprecated=True,
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)
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version(
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"20200109",
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sha256="f2fd24f6c10837801f490913d73f672ec7c6becda08465d7e834a2bfbe3d7cd6",
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deprecated=True,
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)
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version(
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"20191120",
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sha256="fd146bf517a6c2fb8a69ecb3749dc352eef94414739cd7855c668c690af85d27",
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deprecated=True,
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)
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version(
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"20191030",
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sha256="5279567f731386ffdb87800b448903a63de2591064e13b4d5216acae25b7e541",
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deprecated=True,
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)
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version(
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"20190919",
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sha256="0f693203afe86bc70c084c55f29330bdeea3e3ad6791f81c727f7a34a7f6caf3",
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deprecated=True,
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)
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version(
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"20190807",
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sha256="895d71914057e070fdf0ae5ccf9d6552b932355056690bdb8e86d96549218cc0",
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deprecated=True,
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)
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version(
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"20190605",
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sha256="c7b35090aef7b114d2b47a7298c1e8237dd811da87995c997bf7639cca743152",
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deprecated=True,
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)
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version(
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"20181212",
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sha256="ccc5d2c21c4b62ce4afe7b3a0fe2f37b83e5a5e43819b7c2e2e255cce2ce0f24",
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deprecated=True,
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)
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version(
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"20181207",
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sha256="d92104d008a7f1d0b6071011decc5c6dc8b936a3418b20bd34b055371302557f",
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deprecated=True,
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)
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version(
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"20181127",
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sha256="c076b633eda5506f895de4c73103df8b995d9fec01be82c67c7608efcc345179",
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deprecated=True,
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)
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version(
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"20181115",
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sha256="3bc9c166e465cac625c4a8e4060e597003f4619dadd57d3bc8d25bcd930f286e",
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deprecated=True,
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)
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version(
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"20181109",
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sha256="dd30fe492fa147fb6f39bfcc79d8c786b9689f7fbe86d56de58cace53b6198c9",
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deprecated=True,
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)
|
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version(
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|
"20181024",
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|
sha256="a171dff5aff7aaa2c9606ab2abc9260f2b685a5c7f6d650e7f2b59cf4aa149d6",
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deprecated=True,
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)
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version(
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|
"20181010",
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sha256="bda762ee2d2dcefe0b4e36fb689c6b9f7ede49324444ccde6c59cba727b4b02d",
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deprecated=True,
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|
)
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version(
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|
"20180918",
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|
sha256="02f143d518d8647b77137adc527faa9725c7afbc538d670253169e2a9b3fa0e6",
|
|
deprecated=True,
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|
)
|
|
version(
|
|
"20180905",
|
|
sha256="ee0df649e33a9bf4fe62e062452978731548a56b7487e8e1ce9403676217958d",
|
|
deprecated=True,
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|
)
|
|
version(
|
|
"20180831",
|
|
sha256="6c604b3ebd0cef1a5b18730d2c2eb1e659b2db65c5b1ae6240b8a0b150e4dff3",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20180822",
|
|
sha256="9f8942ca3f8e81377ae88ccfd075da4e27d0dd677526085e1a807777c8324074",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20180629",
|
|
sha256="1acf7d9b37b99f17563cd4c8bb00ec57bb2e29eb77c0603fd6871898de74763b",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20180316",
|
|
sha256="a81f88c93e417ecb87cd5f5464c9a2570384a48ff13764051c5e846c3d1258c1",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20180222",
|
|
sha256="374254d5131b7118b9ab0f0e27d20c3d13d96b03ed2b5224057f0c1065828694",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20170922",
|
|
sha256="f0bf6eb530d528f4d261d0a261e5616cbb6e990156808b721e73234e463849d3",
|
|
deprecated=True,
|
|
)
|
|
version(
|
|
"20170901",
|
|
sha256="5d88d4e92f4e0bb57c8ab30e0d20de556830af820223778b9967bec2184efd46",
|
|
deprecated=True,
|
|
)
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|
depends_on("cxx", type="build")
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|
|
# mdi, scafacos, ml-quip, qmmm require C, but not available in Spack
|
|
for c_pkg in ("adios", "atc", "awpmd", "ml-pod", "electrode", "kim", "h5md", "tools", "rheo"):
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depends_on("c", type="build", when=f"+{c_pkg}")
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# scafacos, ml-quip require Fortran, but not available in Spack
|
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for fc_pkg in ("kim",):
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depends_on("fortran", type="build", when=f"+{fc_pkg}")
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|
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stable_versions = {
|
|
"20240829",
|
|
"20230802.4",
|
|
"20230802.3",
|
|
"20230802.2",
|
|
"20230802.1",
|
|
"20230802",
|
|
"20220623.4",
|
|
"20220623.3",
|
|
"20220623.2",
|
|
"20220623.1",
|
|
"20220623",
|
|
"20210929.3",
|
|
"20210929.2",
|
|
"20210929.1",
|
|
"20210929",
|
|
"20201029",
|
|
"20200303",
|
|
}
|
|
|
|
def url_for_version(self, version):
|
|
split_ver = str(version).split(".")
|
|
vdate = dt.datetime.strptime(split_ver[0], "%Y%m%d")
|
|
if len(split_ver) < 2:
|
|
update = ""
|
|
else:
|
|
update = "_update{0}".format(split_ver[1])
|
|
|
|
return "https://github.com/lammps/lammps/archive/{0}_{1}{2}.tar.gz".format(
|
|
"stable" if str(version) in Lammps.stable_versions else "patch",
|
|
vdate.strftime("%d%b%Y").lstrip("0"),
|
|
update,
|
|
)
|
|
|
|
# List of supported optional packages
|
|
# Note: package `openmp` in this recipe is called `openmp-package`, to avoid clash
|
|
# with the pre-existing `openmp` variant
|
|
# version ranges generates using utility script:
|
|
# https://gist.github.com/rbberger/fdaa38ff08e5961c4741624a4719cdb6
|
|
supported_packages = {
|
|
"adios": {"when": "@20210702:"},
|
|
"amoeba": {"when": "@20220803:"},
|
|
"asphere": {},
|
|
"atc": {"when": "@20210702:"},
|
|
"awpmd": {"when": "@20210702:"},
|
|
"bocs": {"when": "@20210702:"},
|
|
"body": {},
|
|
"bpm": {"when": "@20220504:"},
|
|
"brownian": {"when": "@20210702:"},
|
|
"cg-dna": {"when": "@20210702:"},
|
|
"cg-sdk": {"when": "@20210702:20220623"},
|
|
"cg-spica": {"when": "@20220803:"},
|
|
"class2": {},
|
|
"colloid": {},
|
|
"colvars": {"when": "@20210702:"},
|
|
"compress": {},
|
|
"coreshell": {},
|
|
"dielectric": {"when": "@20210702:"},
|
|
"diffraction": {"when": "@20210702:"},
|
|
"dipole": {},
|
|
"dpd-basic": {"when": "@20210702:"},
|
|
"dpd-meso": {"when": "@20210702:"},
|
|
"dpd-react": {"when": "@20210702:"},
|
|
"dpd-smooth": {"when": "@20210702:"},
|
|
"drude": {"when": "@20210702:"},
|
|
"eff": {"when": "@20210702:"},
|
|
"electrode": {"when": "@20220504:"},
|
|
"extra-compute": {"when": "@20210728:"},
|
|
"extra-dump": {"when": "@20210728:"},
|
|
"extra-fix": {"when": "@20210728:"},
|
|
"extra-molecule": {"when": "@20210728:"},
|
|
"extra-pair": {"when": "@20210728:"},
|
|
"fep": {"when": "@20210702:"},
|
|
"granular": {},
|
|
"h5md": {"when": "@20210702:"},
|
|
"intel": {"when": "@20210702:"},
|
|
"interlayer": {"when": "@20210728:"},
|
|
"kim": {},
|
|
"kokkos": {},
|
|
"kspace": {"default": True},
|
|
"latboltz": {"when": "@20210702:"},
|
|
"latte": {"when": "@20170922:20230328"},
|
|
"lepton": {"when": "@20230208:"},
|
|
"machdyn": {"when": "@20210702:"},
|
|
"manifold": {"when": "@20210702:"},
|
|
"manybody": {"default": True},
|
|
"mc": {},
|
|
"meam": {"when": "@:20181212,20210702:"},
|
|
"mesont": {"when": "@20210702:"},
|
|
"mgpt": {"when": "@20210702:"},
|
|
"misc": {},
|
|
"ml-hdnnp": {"when": "@20210702:"},
|
|
"ml-iap": {"when": "@20210702:"},
|
|
"ml-pod": {"when": "@20221222:"},
|
|
"ml-rann": {"when": "@20210702:"},
|
|
"ml-snap": {"when": "@20210702:"},
|
|
"ml-uf3": {"when": "@20240627:"},
|
|
"mliap": {"when": "@20200630:20210527"},
|
|
"mofff": {"when": "@20210702:"},
|
|
"molecule": {"default": True},
|
|
"molfile": {"when": "@20210702:"},
|
|
"mpiio": {"when": "@:20230802.1"},
|
|
"netcdf": {"when": "@20210702:"},
|
|
"openmp-package": {},
|
|
"opt": {},
|
|
"orient": {"when": "@20210728:"},
|
|
"peri": {},
|
|
"phonon": {"when": "@20210702:"},
|
|
"plugin": {"when": "@20210408:"},
|
|
"plumed": {"when": "@20210702:"},
|
|
"poems": {},
|
|
"ptm": {"when": "@20210702:"},
|
|
"python": {},
|
|
"qeq": {},
|
|
"qtb": {"when": "@20210702:"},
|
|
"reaction": {"when": "@20210702:"},
|
|
"reax": {"when": "@:20181212"},
|
|
"reaxff": {"when": "@20210702:"},
|
|
"rheo": {"when": "@20240829:"},
|
|
"replica": {},
|
|
"rigid": {"default": True},
|
|
"shock": {},
|
|
"smtbq": {"when": "@20210702:"},
|
|
"snap": {"when": "@:20210527"},
|
|
"sph": {"when": "@20210702:"},
|
|
"spin": {"when": "@20180629:"},
|
|
"srd": {},
|
|
"tally": {"when": "@20210702:"},
|
|
"uef": {"when": "@20210702:"},
|
|
"user-adios": {"when": "@20190228:20210527"},
|
|
"user-atc": {"when": "@:20210527"},
|
|
"user-awpmd": {"when": "@:20210527"},
|
|
"user-bocs": {"when": "@20180511:20210527"},
|
|
"user-brownian": {"when": "@20210514:20210527"},
|
|
"user-cgsdk": {"when": "@20170504:20210527"},
|
|
"user-colvars": {"when": "@:20210527"},
|
|
"user-diffraction": {"when": "@:20210527"},
|
|
"user-dpd": {"when": "@:20210527"},
|
|
"user-drude": {"when": "@:20210527"},
|
|
"user-eff": {"when": "@:20210527"},
|
|
"user-fep": {"when": "@:20210527"},
|
|
"user-h5md": {"when": "@:20210527"},
|
|
"user-hdnnp": {"when": "@20210527"},
|
|
"user-intel": {"when": "@:20210527"},
|
|
"user-lb": {"when": "@:20210527"},
|
|
"user-manifold": {"when": "@:20210527"},
|
|
"user-meamc": {"when": "@20170706:20210527"},
|
|
"user-mesodpd": {"when": "@20200319:20210527"},
|
|
"user-mesont": {"when": "@20200615:20210527"},
|
|
"user-mgpt": {"when": "@:20210527"},
|
|
"user-misc": {"when": "@:20210702"},
|
|
"user-mofff": {"when": "@20180205:20210527"},
|
|
"user-molfile": {"when": "@:20210527"},
|
|
"user-netcdf": {"when": "@20170504:20210527"},
|
|
"user-omp": {"when": "@:20210527"},
|
|
"user-phonon": {"when": "@:20210527"},
|
|
"user-plumed": {"when": "@20181109:20210527"},
|
|
"user-ptm": {"when": "@20181010:20210527"},
|
|
"user-qtb": {"when": "@:20210527"},
|
|
"user-rann": {"when": "@20210527"},
|
|
"user-reaction": {"when": "@20200319:20210527"},
|
|
"user-reaxc": {"when": "@:20210527"},
|
|
"user-sdpd": {"when": "@20181109:20210527"},
|
|
"user-smd": {"when": "@:20210527"},
|
|
"user-smtbq": {"when": "@:20210527"},
|
|
"user-sph": {"when": "@:20210527"},
|
|
"user-tally": {"when": "@:20210527"},
|
|
"user-uef": {"when": "@20171023:20210527"},
|
|
"user-vtk": {"when": "@20210527"},
|
|
"user-yaff": {"when": "@20190201:20210527"},
|
|
"voronoi": {},
|
|
"vtk": {"when": "@20210702:"},
|
|
"yaff": {"when": "@20210702:"},
|
|
# "mdi": {"when": "@20210702:"}, no mdi package
|
|
# "ml-pace": {"when": "@20210702:"}, no pace package
|
|
# "ml-quip": {"when": "@20210702:"}, no quip package
|
|
# "scafacos": {"when": "@20210702:"}, no scafacos package
|
|
# "user-quip": {"when": "@20190201:20210527"}, no quip package
|
|
# "user-scafacos": {"when": "@20180905:20210527"}, no scafacos package
|
|
}
|
|
|
|
for pkg_name, pkg_options in supported_packages.items():
|
|
variant(
|
|
pkg_name,
|
|
default=pkg_options.get("default", False),
|
|
description="Activate the {} package".format(pkg_name.replace("-package", "")),
|
|
when=pkg_options.get("when", None),
|
|
)
|
|
variant("lib", default=True, description="Build the liblammps in addition to the executable")
|
|
variant("mpi", default=True, description="Build with mpi")
|
|
variant("jpeg", default=False, description="Build with jpeg support")
|
|
variant("png", default=False, description="Build with png support")
|
|
variant("ffmpeg", default=False, description="Build with ffmpeg support")
|
|
variant("curl", default=False, description="Build with curl support", when="@20240829:")
|
|
variant("openmp", default=True, description="Build with OpenMP")
|
|
variant("opencl", default=False, description="Build with OpenCL")
|
|
variant(
|
|
"exceptions",
|
|
default=False,
|
|
description="Build with lammps exceptions",
|
|
when="@:20230802.1",
|
|
)
|
|
variant(
|
|
"cuda_mps",
|
|
default=False,
|
|
description="(CUDA only) Enable tweaks for running "
|
|
+ "with Nvidia CUDA Multi-process services daemon",
|
|
)
|
|
|
|
variant(
|
|
"lammps_sizes",
|
|
default="smallbig",
|
|
description="LAMMPS integer sizes (smallsmall: all 32-bit, smallbig:"
|
|
+ "64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)",
|
|
values=("smallbig", "bigbig", "smallsmall"),
|
|
multi=False,
|
|
)
|
|
variant(
|
|
"fftw_precision",
|
|
default="double",
|
|
when="+kspace",
|
|
description="Select FFTW precision (used by Kspace)",
|
|
values=("single", "double"),
|
|
multi=False,
|
|
)
|
|
variant(
|
|
"fft",
|
|
default="fftw3",
|
|
when="+kspace",
|
|
description="FFT library for KSPACE package",
|
|
values=("kiss", "fftw3", "mkl"),
|
|
multi=False,
|
|
)
|
|
variant(
|
|
"fft_kokkos",
|
|
default="fftw3",
|
|
when="@20240417: +kspace+kokkos",
|
|
description="FFT library for Kokkos-enabled KSPACE package",
|
|
values=("kiss", "fftw3", "mkl", "hipfft", "cufft"),
|
|
multi=False,
|
|
)
|
|
variant(
|
|
"gpu_precision",
|
|
default="mixed",
|
|
when="~kokkos",
|
|
description="Select GPU precision (used by GPU package)",
|
|
values=("double", "mixed", "single"),
|
|
multi=False,
|
|
)
|
|
variant("tools", default=False, description="Build LAMMPS tools (msi2lmp, binary2txt, chain)")
|
|
|
|
depends_on("cmake@3.16:", when="@20231121:")
|
|
depends_on("mpi", when="+mpi")
|
|
depends_on("mpi", when="+mpiio")
|
|
depends_on("fftw-api@3", when="+kspace fft=fftw3")
|
|
depends_on("mkl", when="+kspace fft=mkl")
|
|
depends_on("hipfft", when="+kokkos+kspace+rocm fft_kokkos=hipfft")
|
|
depends_on("fftw-api@3", when="+kokkos+kspace fft_kokkos=fftw3")
|
|
depends_on("mkl", when="+kokkos+kspace fft_kokkos=mkl")
|
|
depends_on("voropp+pic", when="+voronoi")
|
|
depends_on("netcdf-c+mpi", when="+user-netcdf")
|
|
depends_on("netcdf-c+mpi", when="+netcdf")
|
|
depends_on("blas", when="+user-atc")
|
|
depends_on("blas", when="+atc")
|
|
depends_on("lapack", when="+user-atc")
|
|
depends_on("lapack", when="+atc")
|
|
depends_on("opencl", when="+opencl")
|
|
depends_on("latte@1.0.1", when="@:20180222+latte")
|
|
depends_on("latte@1.1.1:", when="@20180316:20180628+latte")
|
|
depends_on("latte@1.2.1:", when="@20180629:20200505+latte")
|
|
depends_on("latte@1.2.2:", when="@20200602:20230328+latte")
|
|
depends_on("blas", when="+latte")
|
|
depends_on("lapack", when="+latte")
|
|
depends_on("python", when="+python")
|
|
depends_on("mpi", when="+user-lb")
|
|
depends_on("mpi", when="+latboltz")
|
|
depends_on("mpi", when="+user-h5md")
|
|
depends_on("mpi", when="+h5md")
|
|
depends_on("hdf5", when="+user-h5md")
|
|
depends_on("hdf5", when="+h5md")
|
|
depends_on("jpeg", when="+jpeg")
|
|
depends_on("kim-api", when="+kim")
|
|
depends_on("curl", when="@20190329:+kim")
|
|
depends_on("curl", when="+curl")
|
|
depends_on("libpng", when="+png")
|
|
depends_on("ffmpeg", when="+ffmpeg")
|
|
depends_on("kokkos+deprecated_code+shared@3.0.00", when="@20200303+kokkos")
|
|
depends_on("kokkos+shared@3.1:", when="@20200505:+kokkos")
|
|
depends_on("kokkos@3.7.01:", when="@20230208: +kokkos")
|
|
depends_on("kokkos@4.3.00:", when="@20240417: +kokkos")
|
|
depends_on("kokkos@4.3.01:", when="@20240627: +kokkos")
|
|
depends_on("adios2", when="+user-adios")
|
|
depends_on("adios2", when="+adios")
|
|
depends_on("plumed", when="+user-plumed")
|
|
depends_on("plumed", when="+plumed")
|
|
depends_on("eigen@3:", when="+user-smd")
|
|
depends_on("eigen@3:", when="+machdyn")
|
|
depends_on("py-cython", when="+mliap+python", type="build")
|
|
depends_on("py-cython", when="+ml-iap+python", type="build")
|
|
depends_on("py-pip", when="+python", type="build")
|
|
depends_on("py-wheel", when="+python", type="build")
|
|
depends_on("py-build", when="+python", type="build")
|
|
depends_on("py-numpy", when="+python", type=("build", "run"))
|
|
depends_on("py-mpi4py", when="+python+mpi", type=("build", "run"))
|
|
depends_on("py-setuptools@42:", when="@20220217:+python", type=("build", "run"))
|
|
for _n2p2_cond in ("+user-hdnnp", "+ml-hdnnp"):
|
|
with when(_n2p2_cond):
|
|
depends_on("n2p2@2.1.4:")
|
|
depends_on("n2p2+shared", when="+lib")
|
|
depends_on("vtk", when="+user-vtk")
|
|
depends_on("vtk", when="+vtk")
|
|
depends_on("hipcub", when="~kokkos +rocm")
|
|
depends_on("llvm-amdgpu ", when="+rocm", type="build")
|
|
depends_on("rocm-openmp-extras", when="+rocm +openmp", type="build")
|
|
depends_on("gsl@2.6:", when="+rheo")
|
|
|
|
# propagate CUDA and ROCm architecture when +kokkos
|
|
for arch in CudaPackage.cuda_arch_values:
|
|
depends_on("kokkos+cuda cuda_arch=%s" % arch, when="+kokkos+cuda cuda_arch=%s" % arch)
|
|
|
|
for arch in ROCmPackage.amdgpu_targets:
|
|
depends_on(
|
|
"kokkos+rocm amdgpu_target=%s" % arch, when="+kokkos+rocm amdgpu_target=%s" % arch
|
|
)
|
|
|
|
depends_on("googletest", type="test")
|
|
depends_on("libyaml", type="test")
|
|
|
|
extends("python", when="+python")
|
|
|
|
conflicts("+cuda", when="+opencl")
|
|
conflicts("+rocm", when="+opencl")
|
|
conflicts("+body", when="+poems@:20180628")
|
|
conflicts("+python", when="~lib")
|
|
conflicts("+qeq", when="~manybody")
|
|
conflicts("+user-atc", when="~manybody")
|
|
conflicts("+atc", when="~manybody")
|
|
conflicts("+user-misc", when="~manybody")
|
|
conflicts("+user-phonon", when="~kspace")
|
|
conflicts("+phonon", when="~kspace")
|
|
conflicts("%gcc@9:", when="@:20200303+openmp")
|
|
conflicts("+kokkos", when="@:20200227")
|
|
conflicts("+dielectric", when="~kspace")
|
|
conflicts("+dielectric", when="@:20210702~user-misc")
|
|
conflicts("+dielectric", when="@20210728:~extra-pair")
|
|
conflicts("+electrode", when="~kspace")
|
|
conflicts("+mliap", when="~snap")
|
|
conflicts("+ml-iap", when="~ml-snap")
|
|
conflicts(
|
|
"+user-adios +mpi",
|
|
when="^adios2~mpi",
|
|
msg="With +user-adios, mpi setting for adios2 and lammps must be the same",
|
|
)
|
|
conflicts(
|
|
"+user-adios ~mpi",
|
|
when="^adios2+mpi",
|
|
msg="With +user-adios, mpi setting for adios2 and lammps must be the same",
|
|
)
|
|
conflicts(
|
|
"+adios +mpi",
|
|
when="^adios2~mpi",
|
|
msg="With +adios, mpi setting for adios2 and lammps must be the same",
|
|
)
|
|
conflicts(
|
|
"+adios ~mpi",
|
|
when="^adios2+mpi",
|
|
msg="With +adios, mpi setting for adios2 and lammps must be the same",
|
|
)
|
|
conflicts(
|
|
"~kokkos+rocm",
|
|
when="@:20220602",
|
|
msg="ROCm builds of the GPU package not maintained prior to version 20220623",
|
|
)
|
|
conflicts("+intel", when="%aocc@:3.2.9999", msg="+intel with AOCC requires version 4 or newer")
|
|
|
|
# Backport of https://github.com/lammps/lammps/pull/3726
|
|
conflicts("+kokkos+rocm+kspace", when="@:20210929.3")
|
|
patch(
|
|
"https://github.com/lammps/lammps/commit/ebb8eee941e52c98054fdf96ea78ee4d5f606f47.patch?full_index=1",
|
|
sha256="3dedd807f63a21c543d1036439099f05c6031fd98e7cb1ea7825822fc074106e",
|
|
when="@20220623.3:20230208 +kokkos +rocm +kspace",
|
|
)
|
|
# Fixed in https://github.com/lammps/lammps/pull/4305
|
|
patch(
|
|
"https://github.com/lammps/lammps/commit/49bdc3e26449634f150602a66d0dab34d09dbc0e.patch?full_index=1",
|
|
sha256="b8d1f08a82329e493e040de2bde9d2291af173a0fe6c7deb24750cc22823c421",
|
|
when="@20240829 %cce",
|
|
)
|
|
|
|
# Older LAMMPS does not compile with Kokkos 4.x
|
|
conflicts(
|
|
"^kokkos@4:",
|
|
when="@:20230802.1",
|
|
msg="LAMMPS is incompatible with Kokkos 4.x until @20230802.1",
|
|
)
|
|
|
|
patch("lib.patch", when="@20170901")
|
|
patch("660.patch", when="@20170922")
|
|
patch("gtest_fix.patch", when="@:20210310 %aocc@3.2.0")
|
|
|
|
# This patch merged to LAMMPS trunk at 20221222 and backported to
|
|
# stable version 20220623.4. We still patch all other affected
|
|
# versions here
|
|
patch("intel-aocc.patch", when="@20220324:20220623.3,20220803:20221103 +intel %aocc")
|
|
|
|
patch(
|
|
"https://github.com/lammps/lammps/commit/562300996285fdec4ef74542383276898555af06.patch?full_index=1",
|
|
sha256="e6f1b62bbfdc79d632f4cea98019202d0dd25aa4ae61a70df1164cb4f290df79",
|
|
when="@20200721 +cuda",
|
|
)
|
|
patch("hip_cmake.patch", when="@20220623:20221222 ~kokkos+rocm")
|
|
|
|
# Add large potential files
|
|
resource(
|
|
name="C_10_10.mesocnt",
|
|
url="https://download.lammps.org/potentials/C_10_10.mesocnt",
|
|
sha256="923f600a081d948eb8b4510f84aa96167b5a6c3e1aba16845d2364ae137dc346",
|
|
expand=False,
|
|
placement={"C_10_10.mesocnt": "potentials/C_10_10.mesocnt"},
|
|
when="+mesont",
|
|
)
|
|
|
|
root_cmakelists_dir = "cmake"
|
|
|
|
def cmake_args(self):
|
|
spec = self.spec
|
|
|
|
mpi_prefix = "ENABLE"
|
|
pkg_prefix = "ENABLE"
|
|
if spec.satisfies("@20180629:"):
|
|
mpi_prefix = "BUILD"
|
|
pkg_prefix = "PKG"
|
|
|
|
args = [
|
|
self.define_from_variant("BUILD_SHARED_LIBS", "lib"),
|
|
self.define_from_variant("LAMMPS_EXCEPTIONS", "exceptions"),
|
|
self.define_from_variant("{}_MPI".format(mpi_prefix), "mpi"),
|
|
self.define_from_variant("BUILD_OMP", "openmp"),
|
|
self.define_from_variant("BUILD_TOOLS", "tools"),
|
|
self.define("ENABLE_TESTING", self.run_tests),
|
|
self.define("DOWNLOAD_POTENTIALS", False),
|
|
]
|
|
if "~kokkos" in spec:
|
|
# LAMMPS can be build with the GPU package OR the KOKKOS package
|
|
# Using both in a single build is discouraged.
|
|
# +cuda only implies that one of the two is used
|
|
# by default it will use the GPU package if kokkos wasn't enabled
|
|
if "+cuda" in spec:
|
|
args.append(self.define("PKG_GPU", True))
|
|
args.append(self.define("GPU_API", "cuda"))
|
|
args.append(self.define_from_variant("GPU_PREC", "gpu_precision"))
|
|
cuda_arch = spec.variants["cuda_arch"].value
|
|
if cuda_arch != "none":
|
|
args.append(self.define("GPU_ARCH", "sm_{0}".format(cuda_arch[0])))
|
|
args.append(self.define_from_variant("CUDA_MPS_SUPPORT", "cuda_mps"))
|
|
elif "+opencl" in spec:
|
|
# LAMMPS downloads and bundles its own OpenCL ICD Loader by default
|
|
args.append(self.define("USE_STATIC_OPENCL_LOADER", False))
|
|
args.append(self.define("PKG_GPU", True))
|
|
args.append(self.define("GPU_API", "opencl"))
|
|
args.append(self.define_from_variant("GPU_PREC", "gpu_precision"))
|
|
elif "+rocm" in spec:
|
|
args.append(self.define("PKG_GPU", True))
|
|
args.append(self.define("GPU_API", "hip"))
|
|
args.append(self.define_from_variant("GPU_PREC", "gpu_precision"))
|
|
args.append(self.define_from_variant("HIP_ARCH", "amdgpu_target"))
|
|
else:
|
|
args.append(self.define("PKG_GPU", False))
|
|
else:
|
|
args.append(self.define("EXTERNAL_KOKKOS", True))
|
|
if spec.satisfies("@20240207: +kokkos+kspace"):
|
|
args.append(self.define_from_variant("FFT_KOKKOS", "fft_kokkos"))
|
|
|
|
if spec.satisfies("@20180629:+lib"):
|
|
args.append(self.define("BUILD_LIB", True))
|
|
|
|
if spec.satisfies("%aocc"):
|
|
if spec.satisfies("+intel"):
|
|
cxx_flags = (
|
|
"-O3 -fno-math-errno -fno-unroll-loops "
|
|
"-fveclib=AMDLIBM -muse-unaligned-vector-move"
|
|
)
|
|
if spec.satisfies("%aocc@4.1:"):
|
|
cxx_flags += (
|
|
" -mllvm -force-gather-overhead-cost=50"
|
|
" -mllvm -enable-masked-gather-sequence=false"
|
|
)
|
|
# add -fopenmp-simd if OpenMP not already turned on
|
|
if spec.satisfies("~openmp"):
|
|
cxx_flags += " -fopenmp-simd"
|
|
cxx_flags += " -DLMP_SIMD_COMPILER -DUSE_OMP_SIMD -DLMP_INTEL_USELRT"
|
|
else:
|
|
cxx_flags = "-O3 -mfma -fvectorize -funroll-loops"
|
|
args.append(self.define("CMAKE_CXX_FLAGS_RELEASE", cxx_flags))
|
|
args.append(self.define("CMAKE_CXX_FLAGS_RELWITHDEBINFO", cxx_flags))
|
|
|
|
# Overwrite generic cpu tune option
|
|
cmake_tune_flags = spec.architecture.target.optimization_flags(spec.compiler)
|
|
args.append(self.define("CMAKE_TUNE_FLAGS", cmake_tune_flags))
|
|
|
|
args.append(self.define_from_variant("LAMMPS_SIZES", "lammps_sizes"))
|
|
|
|
args.append(self.define_from_variant("WITH_JPEG", "jpeg"))
|
|
args.append(self.define_from_variant("WITH_PNG", "png"))
|
|
args.append(self.define_from_variant("WITH_FFMPEG", "ffmpeg"))
|
|
args.append(self.define_from_variant("WITH_CURL", "curl"))
|
|
|
|
for pkg, params in self.supported_packages.items():
|
|
if "when" not in params or spec.satisfies(params["when"]):
|
|
opt = "{0}_{1}".format(pkg_prefix, pkg.replace("-package", "").upper())
|
|
args.append(self.define(opt, "+{0}".format(pkg) in spec))
|
|
|
|
if spec.satisfies("+kspace"):
|
|
args.append(self.define_from_variant("FFT", "fft"))
|
|
if spec.satisfies("fft=fftw3 ^armpl-gcc") or spec.satisfies("fft=fftw3 ^acfl"):
|
|
args.append(self.define("FFTW3_LIBRARY", self.spec["fftw-api"].libs[0]))
|
|
args.append(
|
|
self.define("FFTW3_INCLUDE_DIR", self.spec["fftw-api"].headers.directories[0])
|
|
)
|
|
# Using the -DFFT_SINGLE setting trades off a little accuracy
|
|
# for reduced memory use and parallel communication costs
|
|
# for transposing 3d FFT data.
|
|
args.append(self.define("FFT_SINGLE", spec.satisfies("fftw_precision=single")))
|
|
|
|
if "+user-adios" in spec or "+adios" in spec:
|
|
args.append(self.define("ADIOS2_DIR", self.spec["adios2"].prefix))
|
|
if "+user-plumed" in spec or "+plumed" in spec:
|
|
args.append(self.define("DOWNLOAD_PLUMED", False))
|
|
if "+shared" in self.spec["plumed"]:
|
|
args.append(self.define("PLUMED_MODE", "shared"))
|
|
else:
|
|
args.append(self.define("PLUMED_MODE", "static"))
|
|
if "+user-smd" in spec or "+machdyn" in spec:
|
|
args.append(self.define("DOWNLOAD_EIGEN3", False))
|
|
args.append(self.define("EIGEN3_INCLUDE_DIR", self.spec["eigen"].prefix.include))
|
|
if "+user-hdnnp" in spec or "+ml-hdnnp" in spec:
|
|
args.append(self.define("DOWNLOAD_N2P2", False))
|
|
args.append(self.define("N2P2_DIR", self.spec["n2p2"].prefix))
|
|
|
|
if "+rocm" in spec:
|
|
args.append(self.define("CMAKE_CXX_COMPILER", spec["hip"].hipcc))
|
|
if "@:20231121" in spec:
|
|
if "^hip@:5.4" in spec:
|
|
args.append(self.define("HIP_PATH", f"{spec['hip'].prefix}/hip"))
|
|
elif "^hip@5.5:" in spec:
|
|
args.append(self.define("HIP_PATH", spec["hip"].prefix))
|
|
|
|
return args
|
|
|
|
def setup_build_environment(self, env):
|
|
if self.spec.satisfies("+intel %aocc"):
|
|
env.append_flags("LDFLAGS", "-lalm -lm")
|
|
|
|
def setup_run_environment(self, env):
|
|
env.set("LAMMPS_POTENTIALS", self.prefix.share.lammps.potentials)
|
|
if "+python" in self.spec:
|
|
if self.spec.platform == "darwin":
|
|
env.prepend_path("DYLD_FALLBACK_LIBRARY_PATH", self.prefix.lib)
|
|
env.prepend_path("DYLD_FALLBACK_LIBRARY_PATH", self.prefix.lib64)
|
|
else:
|
|
env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib)
|
|
env.prepend_path("LD_LIBRARY_PATH", self.prefix.lib64)
|
|
if "+plugin" in self.spec:
|
|
env.prepend_path("LAMMPS_PLUGIN_PATH", self.prefix.lib.lammps.plugins)
|
|
env.prepend_path("LAMMPS_PLUGIN_PATH", self.prefix.lib64.lammps.plugins)
|
|
|
|
@run_after("install")
|
|
def make_plugins_directories(self):
|
|
os.makedirs(self.prefix.lib.lammps.plugins, exist_ok=True)
|
|
os.makedirs(self.prefix.lib64.lammps.plugins, exist_ok=True)
|
|
|
|
@run_after("install")
|
|
def install_python(self):
|
|
# do LAMMPS Python package installation using pip
|
|
if self.spec.satisfies("@20230328: +python"):
|
|
with working_dir("python"):
|
|
os.environ["LAMMPS_VERSION_FILE"] = join_path(
|
|
self.stage.source_path, "src", "version.h"
|
|
)
|
|
args = std_pip_args + ["--prefix=" + self.prefix, "."]
|
|
pip(*args)
|