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sci-physics/lammps: Remove old versions
Package-Manager: portage-2.2.20.1
This commit is contained in:
Nicolas Bock
@@ -2,13 +2,10 @@ DIST lammps-10Aug15.tar.gz 87890369 SHA256 450a765f94b70a6f38637854f1d7496dca98d
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||||
DIST lammps-10Feb15.tar.gz 62912048 SHA256 59373e9b5592f7b697a144bbce1fb742726e03536b7bb355dac7a9e013ddf9b8 SHA512 a7804377a23f03f338bdaf443439dffcdc52293b4c45e6369b340a1107510fed0b8a198e3b5afcff2e04e109985b52ee62e7b28276697bae37ac6f783d1ab9f2 WHIRLPOOL 09f29cadf8b072d388abe45ec219341d2a14a6c9cc9e4010a0f7945e930e9984738f7837748d117ab95ca76ce0c8d9160fe88dcec17e8d21b81f385dec8f7005
|
||||
DIST lammps-11Sep15.tar.gz 87274144 SHA256 79a40bc395a9052345cf1c7caa8da69f6ec0603e0be09503b060c51672a9734f SHA512 a478470d6e90c870dad606649009c085451d3890632dfc05a84890ff9d69e8465eff52d4853b4dc4a82ebcb15074c8f2fd07bbde132404a01c1c5df0867ee3f2 WHIRLPOOL 21225df1baadd02dbdc9f0b7aea6a2323ac1a1ac177453b67d5387b87a711e505395d17efada9ca5d079d919842da69c6d41d9a3a6ec6375d8526c3ed32f8ad3
|
||||
DIST lammps-15May15.tar.gz 63835027 SHA256 0233ea98c7d77d31bd0a538bb674c0ee8f000f1d0ee1b8c049072873192aa228 SHA512 a23c16b98117590b15ca7662b878fb2f76ec41399c329c98deb48e28a0ffce293443269513a96c2503389894b598787b19dadc210d4b4dbc6a7432caf633e7d1 WHIRLPOOL 4c4edfd772bbf534e42fc43e1feaf3b8f76e74c58ec1e985e3c29ee0d8e64aa8c501b8e45e078643409c320a1d834b0d5eb699e7d1ec29df06be0126d12492f1
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||||
DIST lammps-18Aug15.tar.gz 87893731 SHA256 513237934cda7c1e026f4983096fd53cb510fadee12c55b13b4735086155245a SHA512 5816509f5b988dbe74c9f40a9faa42b3bcf260388dfe70703a1544517acd3f868d3bc398fb4c2fa7713d24409075d44ad80b8e91a25a28db783c2605aff30977 WHIRLPOOL 7022f3aabadffdfa2ef4c8219589e46fba2572d9ed4b52591f6516a61d4895b39d637d88535ba83881db5d48661e34ca6ff2f22a6819dbec015af979721a0f53
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DIST lammps-21Aug15.tar.gz 87096749 SHA256 46f68e7b61e50ab3e790c53cadd82fde7c7aa58aa73e8a3257f24facff2ed0a4 SHA512 b1dd90890c43a6cf55a57a61279dcc4c10fdedb4ad90f225a06c0e93eb139d30f2d56baa233c081b38adeeb0a8419a0315ccc4b0fa15c3ffbf7db626ca261e9d WHIRLPOOL a1d7d4ab30f9ecca3fd64216e729fef6fa1b3f7a6698b9eaf104bcbfa03a66862cd8c5882e94f73e841064d94bf030aaf569ebb457d89fbd345b391f9cee6822
|
||||
DIST lammps-22Oct15.tar.gz 87938562 SHA256 8376b52e8eef4d1c3628c15ff358ecf74303e308566f41fd055701f6af3b6484 SHA512 cbe61420cccd11cd444423214802dfd2d1b2b1b28511a53dbf22e993fa3592404e8dda29fcb7bcd4e6e2d1e2251ddc6f020d48bafa66c8fceaa27d4af2e21640 WHIRLPOOL 11d09b18ff742d6ac4fcb400df93d7ac29144ee554f7241e58da80d039a99ef23b4b81709170ed12215693de97b6b48c9a6967d7d0539fd7f2f172a1e0a83661
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DIST lammps-23Oct15.tar.gz 87933918 SHA256 3500cdeb22344c7f3a040834a232d6c5ddb9f601820794441fcc24dadedc49b6 SHA512 a26d214b3e7c47d63cf00a364753a829d1c8f0cf4f8b73e829a4463650303d6905b6c942df5890387413b44496c8615b286296b34df9181e54806bb2f361b39a WHIRLPOOL 9a2d6e8fb57f1af2969345d9b250ed1244d2e40c97d5e2994c0ef6225ca265b490809848faa7cdc29a3eaa7c51a6223320039863f6c382a1a51da6f474e52088
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DIST lammps-24Sep15.tar.gz 87307191 SHA256 e03cdeb2b3b6107d98969febea26575c85590603ab4f79d26efc46bac6d6cc60 SHA512 356dd556f845cec456865062375120c0898cef1870617d80b31b0e8e964585140120b21f891cd9b40ecde7aaf43beb34d7b15396830e08273624a9b14da551e4 WHIRLPOOL 667b8aaf927d268c569a192c835b7dbdc80a0f25abb1f2c96007517ea218a69b2816dde4ebe28ca82974d01472c0e1126b67e89a19fb3ef49e4020f3d9c69fba
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DIST lammps-26Oct15.tar.gz 89265403 SHA256 c69356b3056881cbbb7eb659eb9cd4fc9d86e7f010502fe47c91ed865cbabea7 SHA512 738cd9fb7b11cb1e7304814ac4463d534f0a5dda1c70cc483d3c19b038c15cd61a2c03c6972cccc69afbe42d88bf01ef33d0972bba9516a840026891fc3f144a WHIRLPOOL c7c7882e32b026cdba0d5bceb1ecfa4127e77edeb9d567760e19d6103109fdf9cefe79a17fd6e3291d04347984cfdb1a999136ead0be20f0173a73e53f106d95
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DIST lammps-29Aug15.tar.gz 87253305 SHA256 fff69b47c40936d4ccd90a8443ce5bb1bcf4cb449ae06a5822c1b11a2ab2dd67 SHA512 991c56608a3288ebdcd2fb0857c595d42047b5ed0780b6d4ddb98388627499727b6c04fe0eff3e7221238dba2a8601f0b4b4067b5aa5ec2f356b4ee13f6c129c WHIRLPOOL 88da74fa65aeb187330439417512d516fe8adf4a5df4be48fdafafa198e8c4d657ecce7f04f749d77cb2f8a7881ac47f4604cf6bc8eb3ca8b2cbc7988d866a87
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DIST lammps-4Sep15.tar.gz 87259558 SHA256 8652c801e4ce8b6b7d42a6c71f76b68a6e741dc8efb8d7d3dad36b624fe8f150 SHA512 ee730c8bd96e14931192a68c12e4ebde301cc3525b20816d051059f155b70c6edcea7dc2ed911e0b89685d751cd5a74b4bb5eedd6c16a042a2191bf8a9665fc9 WHIRLPOOL 271ac0d74e03d3e3e118a8b2385d98ce3f566ead67f1c329a219c265f886dc267b11be17c2caa52749ebac212bbc7456fba2d0d6ec69cd25815316e601b3360a
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DIST lammps-5Oct15.tar.gz 88451532 SHA256 a76f92ae05b99f9257abf7d79d9365c5743fa5a16b941a5e40f74036c5879211 SHA512 e0a034778cd5e3b9a27c9fc6257f1f7a6a9161732cd83bac2c4b0f82c39d5a6a385bb4640322478bfbe9467afb28b998cd19108b3d4a21e369b80c39a486e065 WHIRLPOOL 291e7820d4736421aeda9a1295854bd7b52d8ca3f14900e9394373410ee5db02ad6ab53991cf4dc8e73328b24fa44659d10693aca7cb48301227299ad622ce31
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DIST lammps-9Sep15.tar.gz 87275742 SHA256 c783be8bf2c2fbef75522b09b4420006d94104f2a60b82f55f7bc255c6163079 SHA512 60fa8c818c72c3c236095c7aa23c2ec30cc3370b6dc14d0c1d9e347772e70c96dab43019092eb93f2327377f1b4cc642416be65d156b1faf934bfa805d228bcf WHIRLPOOL 4a9dbb0f1b493177614646dcef124c723a3b6171d0894fee8b34e9fff7d0962ada0a2a27564338fef6551aaff322f4b50784b98c250555173cba5478cc60e9af
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@@ -1,267 +0,0 @@
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# Copyright 1999-2015 Gentoo Foundation
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# Distributed under the terms of the GNU General Public License v2
|
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# $Id$
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EAPI=5
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PYTHON_COMPAT=( python{2_7,3_3} )
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inherit eutils flag-o-matic fortran-2 multilib python-r1
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convert_month() {
|
||||
case $1 in
|
||||
01) echo Jan
|
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;;
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02) echo Feb
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||||
;;
|
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03) echo Mar
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;;
|
||||
04) echo Apr
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;;
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05) echo May
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;;
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06) echo Jun
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;;
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07) echo Jul
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;;
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08) echo Aug
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;;
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09) echo Sep
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;;
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10) echo Oct
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;;
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11) echo Nov
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;;
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12) echo Dec
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;;
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*) echo unknown
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;;
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esac
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}
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MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
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DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
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HOMEPAGE="http://lammps.sandia.gov/"
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SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
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LICENSE="GPL-2"
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SLOT="0"
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KEYWORDS="~amd64 ~x86"
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IUSE="doc examples gzip lammps-memalign mpi python static-libs"
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DEPEND="
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mpi? (
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virtual/blas
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virtual/lapack
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virtual/mpi
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)
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gzip? ( app-arch/gzip )
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sci-libs/voro++
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python? ( ${PYTHON_DEPS} )
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"
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RDEPEND="${DEPEND}"
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REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
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S="${WORKDIR}/${MY_P}"
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lmp_emake() {
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local LAMMPS_INCLUDEFLAGS
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LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
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LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
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# The lammps makefile uses CC to indicate the C++ compiler.
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emake \
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ARCHIVE=$(tc-getAR) \
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CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
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F90=$(usex mpi "mpif90" "$(tc-getFC)") \
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LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
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CCFLAGS="${CXXFLAGS}" \
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F90FLAGS="${FCFLAGS}" \
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LINKFLAGS="${LDFLAGS}" \
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LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
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MPI_INC=$(usex mpi "" "-I../STUBS") \
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MPI_PATH=$(usex mpi "" "-L../STUBS") \
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MPI_LIB=$(usex mpi "" "-lmpi_stubs") \
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user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
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"$@"
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}
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lmp_activate_packages() {
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# Build packages
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lmp_emake -C src yes-asphere
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lmp_emake -C src yes-body
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lmp_emake -C src yes-class2
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lmp_emake -C src yes-colloid
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lmp_emake -C src yes-coreshell
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lmp_emake -C src yes-dipole
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lmp_emake -C src yes-fld
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#lmp_emake -C src yes-gpu
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lmp_emake -C src yes-granular
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# Need OpenKIM external dependency.
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#lmp_emake -C src yes-kim
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# Need Kokkos external dependency.
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#lmp_emake -C src yes-kokkos
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lmp_emake -C src yes-kspace
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lmp_emake -C src yes-manybody
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lmp_emake -C src yes-mc
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lmp_emake -C src yes-meam
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lmp_emake -C src yes-misc
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lmp_emake -C src yes-molecule
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#lmp_emake -C src yes-mpiio
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lmp_emake -C src yes-opt
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lmp_emake -C src yes-peri
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lmp_emake -C src yes-poems
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lmp_emake -C src yes-qeq
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lmp_emake -C src yes-reax
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lmp_emake -C src yes-replica
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lmp_emake -C src yes-rigid
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lmp_emake -C src yes-shock
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lmp_emake -C src yes-snap
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lmp_emake -C src yes-srd
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lmp_emake -C src yes-voronoi
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lmp_emake -C src yes-xtc
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if use mpi; then
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lmp_emake -C src yes-user-atc
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fi
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lmp_emake -C src yes-user-eff
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lmp_emake -C src yes-user-fep
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use mpi && lmp_emake -C src yes-user-lb
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lmp_emake -C src yes-user-phonon
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lmp_emake -C src yes-user-sph
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}
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lmp_build_packages() {
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lmp_emake -C lib/meam -j1 -f Makefile.gfortran
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lmp_emake -C lib/poems -f Makefile.g++
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lmp_emake -C lib/reax -j1 -f Makefile.gfortran
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use mpi && lmp_emake -C lib/atc -f Makefile.g++
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}
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lmp_clean_packages() {
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lmp_emake -C lib/meam -f Makefile.gfortran clean
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lmp_emake -C lib/poems -f Makefile.g++ clean
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lmp_emake -C lib/reax -f Makefile.gfortran clean
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use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
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}
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src_prepare() {
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# Fix inconsistent use of SHFLAGS.
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||||
sed -i \
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||||
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
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-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
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lib/voronoi/Makefile.lammps || die
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# Fix missing .so name.
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sed -i \
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-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
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src/MAKE/Makefile.serial || die
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# Fix makefile in tools.
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sed -i \
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-e 's:g++:$(CXX) $(CXXFLAGS):' \
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-e 's:gcc:$(CC) $(CCFLAGS):' \
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-e 's:ifort:$(FC) $(FCFLAGS):' \
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tools/Makefile || die
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# Patch python.
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epatch "${FILESDIR}/lammps-python3.patch"
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epatch "${FILESDIR}/python-shebang.patch"
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}
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src_compile() {
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||||
# Fix atc...
|
||||
append-cxxflags -I../../src
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# Acticate packages.
|
||||
elog "Activating lammps packages..."
|
||||
lmp_activate_packages
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||||
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||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
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||||
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||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
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||||
if use static-libs; then
|
||||
# Build static library.
|
||||
elog "Building static library..."
|
||||
lmp_emake -C src mode=lib serial
|
||||
fi
|
||||
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||||
# Clean out packages (that's not done by the build system with the clean
|
||||
# target), so we can rebuild the packages with -fPIC.
|
||||
elog "Cleaning packages..."
|
||||
lmp_clean_packages
|
||||
|
||||
# The build system does not rebuild the packages with -fPIC, adding flag
|
||||
# manually.
|
||||
append-cxxflags -fPIC
|
||||
append-fflags -fPIC
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
# Build shared library.
|
||||
elog "Building shared library..."
|
||||
lmp_emake -C src mode=shlib serial
|
||||
|
||||
# Compile main executable. The shared library is always built, and
|
||||
# mode=shexe is simply a way to re-use the object files built in the
|
||||
# "shlib" step when linking the executable. The executable is not actually
|
||||
# using the shared library. If we have built the static library, then we
|
||||
# link that into the executable.
|
||||
elog "Linking executable..."
|
||||
if use static-libs; then
|
||||
lmp_emake -C src mode=exe serial
|
||||
else
|
||||
lmp_emake -C src mode=shexe serial
|
||||
fi
|
||||
|
||||
# Compile tools.
|
||||
elog "Building tools..."
|
||||
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
|
||||
}
|
||||
|
||||
src_install() {
|
||||
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
|
||||
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
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||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
|
||||
newbin src/lmp_serial lmp
|
||||
dobin tools/binary2txt
|
||||
dobin tools/chain
|
||||
dobin tools/data2xmovie
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||||
dobin tools/micelle2d
|
||||
# Don't forget to add header files of optional packages as they are added
|
||||
# to this ebuild. There may also be .mod files from Fortran based
|
||||
# packages.
|
||||
insinto "/usr/include/${PN}"
|
||||
doins -r src/*.h lib/meam/*.mod
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||||
|
||||
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
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||||
insinto "/${LAMMPS_POTENTIALS}"
|
||||
doins potentials/*
|
||||
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
|
||||
doenvd 99lammps
|
||||
|
||||
# Install python script.
|
||||
use python && python_foreach_impl python_domodule python/lammps.py
|
||||
|
||||
if use examples; then
|
||||
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
|
||||
insinto "${LAMMPS_EXAMPLES}"
|
||||
doins -r examples/*
|
||||
fi
|
||||
|
||||
dodoc README
|
||||
if use doc; then
|
||||
dodoc doc/Manual.pdf
|
||||
dohtml -r doc/*
|
||||
fi
|
||||
}
|
||||
@@ -1,267 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
# $Id$
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python{2_7,3_3} )
|
||||
|
||||
inherit eutils flag-o-matic fortran-2 multilib python-r1
|
||||
|
||||
convert_month() {
|
||||
case $1 in
|
||||
01) echo Jan
|
||||
;;
|
||||
02) echo Feb
|
||||
;;
|
||||
03) echo Mar
|
||||
;;
|
||||
04) echo Apr
|
||||
;;
|
||||
05) echo May
|
||||
;;
|
||||
06) echo Jun
|
||||
;;
|
||||
07) echo Jul
|
||||
;;
|
||||
08) echo Aug
|
||||
;;
|
||||
09) echo Sep
|
||||
;;
|
||||
10) echo Oct
|
||||
;;
|
||||
11) echo Nov
|
||||
;;
|
||||
12) echo Dec
|
||||
;;
|
||||
*) echo unknown
|
||||
;;
|
||||
esac
|
||||
}
|
||||
|
||||
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
|
||||
|
||||
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
|
||||
HOMEPAGE="http://lammps.sandia.gov/"
|
||||
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
|
||||
|
||||
LICENSE="GPL-2"
|
||||
SLOT="0"
|
||||
KEYWORDS="~amd64 ~x86"
|
||||
IUSE="doc examples gzip lammps-memalign mpi python static-libs"
|
||||
|
||||
DEPEND="
|
||||
mpi? (
|
||||
virtual/blas
|
||||
virtual/lapack
|
||||
virtual/mpi
|
||||
)
|
||||
gzip? ( app-arch/gzip )
|
||||
sci-libs/voro++
|
||||
python? ( ${PYTHON_DEPS} )
|
||||
"
|
||||
RDEPEND="${DEPEND}"
|
||||
|
||||
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
|
||||
|
||||
S="${WORKDIR}/${MY_P}"
|
||||
|
||||
lmp_emake() {
|
||||
local LAMMPS_INCLUDEFLAGS
|
||||
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
|
||||
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
|
||||
|
||||
# The lammps makefile uses CC to indicate the C++ compiler.
|
||||
emake \
|
||||
ARCHIVE=$(tc-getAR) \
|
||||
CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
|
||||
F90=$(usex mpi "mpif90" "$(tc-getFC)") \
|
||||
LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
|
||||
CCFLAGS="${CXXFLAGS}" \
|
||||
F90FLAGS="${FCFLAGS}" \
|
||||
LINKFLAGS="${LDFLAGS}" \
|
||||
LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
|
||||
MPI_INC=$(usex mpi "" "-I../STUBS") \
|
||||
MPI_PATH=$(usex mpi "" "-L../STUBS") \
|
||||
MPI_LIB=$(usex mpi "" "-lmpi_stubs") \
|
||||
user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
|
||||
"$@"
|
||||
}
|
||||
|
||||
lmp_activate_packages() {
|
||||
# Build packages
|
||||
lmp_emake -C src yes-asphere
|
||||
lmp_emake -C src yes-body
|
||||
lmp_emake -C src yes-class2
|
||||
lmp_emake -C src yes-colloid
|
||||
lmp_emake -C src yes-coreshell
|
||||
lmp_emake -C src yes-dipole
|
||||
lmp_emake -C src yes-fld
|
||||
#lmp_emake -C src yes-gpu
|
||||
lmp_emake -C src yes-granular
|
||||
# Need OpenKIM external dependency.
|
||||
#lmp_emake -C src yes-kim
|
||||
# Need Kokkos external dependency.
|
||||
#lmp_emake -C src yes-kokkos
|
||||
lmp_emake -C src yes-kspace
|
||||
lmp_emake -C src yes-manybody
|
||||
lmp_emake -C src yes-mc
|
||||
lmp_emake -C src yes-meam
|
||||
lmp_emake -C src yes-misc
|
||||
lmp_emake -C src yes-molecule
|
||||
#lmp_emake -C src yes-mpiio
|
||||
lmp_emake -C src yes-opt
|
||||
lmp_emake -C src yes-peri
|
||||
lmp_emake -C src yes-poems
|
||||
lmp_emake -C src yes-qeq
|
||||
lmp_emake -C src yes-reax
|
||||
lmp_emake -C src yes-replica
|
||||
lmp_emake -C src yes-rigid
|
||||
lmp_emake -C src yes-shock
|
||||
lmp_emake -C src yes-snap
|
||||
lmp_emake -C src yes-srd
|
||||
lmp_emake -C src yes-voronoi
|
||||
lmp_emake -C src yes-xtc
|
||||
|
||||
if use mpi; then
|
||||
lmp_emake -C src yes-user-atc
|
||||
fi
|
||||
lmp_emake -C src yes-user-eff
|
||||
lmp_emake -C src yes-user-fep
|
||||
use mpi && lmp_emake -C src yes-user-lb
|
||||
lmp_emake -C src yes-user-phonon
|
||||
lmp_emake -C src yes-user-sph
|
||||
}
|
||||
|
||||
lmp_build_packages() {
|
||||
lmp_emake -C lib/meam -j1 -f Makefile.gfortran
|
||||
lmp_emake -C lib/poems -f Makefile.g++
|
||||
lmp_emake -C lib/reax -j1 -f Makefile.gfortran
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++
|
||||
}
|
||||
|
||||
lmp_clean_packages() {
|
||||
lmp_emake -C lib/meam -f Makefile.gfortran clean
|
||||
lmp_emake -C lib/poems -f Makefile.g++ clean
|
||||
lmp_emake -C lib/reax -f Makefile.gfortran clean
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
# Fix inconsistent use of SHFLAGS.
|
||||
sed -i \
|
||||
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
|
||||
-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
|
||||
lib/voronoi/Makefile.lammps || die
|
||||
|
||||
# Fix missing .so name.
|
||||
sed -i \
|
||||
-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
|
||||
src/MAKE/Makefile.serial || die
|
||||
|
||||
# Fix makefile in tools.
|
||||
sed -i \
|
||||
-e 's:g++:$(CXX) $(CXXFLAGS):' \
|
||||
-e 's:gcc:$(CC) $(CCFLAGS):' \
|
||||
-e 's:ifort:$(FC) $(FCFLAGS):' \
|
||||
tools/Makefile || die
|
||||
|
||||
# Patch python.
|
||||
epatch "${FILESDIR}/lammps-python3.patch"
|
||||
epatch "${FILESDIR}/python-shebang.patch"
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
# Fix atc...
|
||||
append-cxxflags -I../../src
|
||||
|
||||
# Acticate packages.
|
||||
elog "Activating lammps packages..."
|
||||
lmp_activate_packages
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
if use static-libs; then
|
||||
# Build static library.
|
||||
elog "Building static library..."
|
||||
lmp_emake -C src mode=lib serial
|
||||
fi
|
||||
|
||||
# Clean out packages (that's not done by the build system with the clean
|
||||
# target), so we can rebuild the packages with -fPIC.
|
||||
elog "Cleaning packages..."
|
||||
lmp_clean_packages
|
||||
|
||||
# The build system does not rebuild the packages with -fPIC, adding flag
|
||||
# manually.
|
||||
append-cxxflags -fPIC
|
||||
append-fflags -fPIC
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
# Build shared library.
|
||||
elog "Building shared library..."
|
||||
lmp_emake -C src mode=shlib serial
|
||||
|
||||
# Compile main executable. The shared library is always built, and
|
||||
# mode=shexe is simply a way to re-use the object files built in the
|
||||
# "shlib" step when linking the executable. The executable is not actually
|
||||
# using the shared library. If we have built the static library, then we
|
||||
# link that into the executable.
|
||||
elog "Linking executable..."
|
||||
if use static-libs; then
|
||||
lmp_emake -C src mode=exe serial
|
||||
else
|
||||
lmp_emake -C src mode=shexe serial
|
||||
fi
|
||||
|
||||
# Compile tools.
|
||||
elog "Building tools..."
|
||||
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
|
||||
}
|
||||
|
||||
src_install() {
|
||||
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
|
||||
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
|
||||
newbin src/lmp_serial lmp
|
||||
dobin tools/binary2txt
|
||||
dobin tools/chain
|
||||
dobin tools/data2xmovie
|
||||
dobin tools/micelle2d
|
||||
# Don't forget to add header files of optional packages as they are added
|
||||
# to this ebuild. There may also be .mod files from Fortran based
|
||||
# packages.
|
||||
insinto "/usr/include/${PN}"
|
||||
doins -r src/*.h lib/meam/*.mod
|
||||
|
||||
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
|
||||
insinto "/${LAMMPS_POTENTIALS}"
|
||||
doins potentials/*
|
||||
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
|
||||
doenvd 99lammps
|
||||
|
||||
# Install python script.
|
||||
use python && python_foreach_impl python_domodule python/lammps.py
|
||||
|
||||
if use examples; then
|
||||
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
|
||||
insinto "${LAMMPS_EXAMPLES}"
|
||||
doins -r examples/*
|
||||
fi
|
||||
|
||||
dodoc README
|
||||
if use doc; then
|
||||
dodoc doc/Manual.pdf
|
||||
dohtml -r doc/*
|
||||
fi
|
||||
}
|
||||
@@ -1,267 +0,0 @@
|
||||
# Copyright 1999-2015 Gentoo Foundation
|
||||
# Distributed under the terms of the GNU General Public License v2
|
||||
# $Id$
|
||||
|
||||
EAPI=5
|
||||
|
||||
PYTHON_COMPAT=( python{2_7,3_3} )
|
||||
|
||||
inherit eutils flag-o-matic fortran-2 multilib python-r1
|
||||
|
||||
convert_month() {
|
||||
case $1 in
|
||||
01) echo Jan
|
||||
;;
|
||||
02) echo Feb
|
||||
;;
|
||||
03) echo Mar
|
||||
;;
|
||||
04) echo Apr
|
||||
;;
|
||||
05) echo May
|
||||
;;
|
||||
06) echo Jun
|
||||
;;
|
||||
07) echo Jul
|
||||
;;
|
||||
08) echo Aug
|
||||
;;
|
||||
09) echo Sep
|
||||
;;
|
||||
10) echo Oct
|
||||
;;
|
||||
11) echo Nov
|
||||
;;
|
||||
12) echo Dec
|
||||
;;
|
||||
*) echo unknown
|
||||
;;
|
||||
esac
|
||||
}
|
||||
|
||||
MY_P=${PN}-$((10#${PV:6:2}))$(convert_month ${PV:4:2})${PV:2:2}
|
||||
|
||||
DESCRIPTION="Large-scale Atomic/Molecular Massively Parallel Simulator"
|
||||
HOMEPAGE="http://lammps.sandia.gov/"
|
||||
SRC_URI="http://lammps.sandia.gov/tars/${MY_P}.tar.gz"
|
||||
|
||||
LICENSE="GPL-2"
|
||||
SLOT="0"
|
||||
KEYWORDS="~amd64 ~x86"
|
||||
IUSE="doc examples gzip lammps-memalign mpi python static-libs"
|
||||
|
||||
DEPEND="
|
||||
mpi? (
|
||||
virtual/blas
|
||||
virtual/lapack
|
||||
virtual/mpi
|
||||
)
|
||||
gzip? ( app-arch/gzip )
|
||||
sci-libs/voro++
|
||||
python? ( ${PYTHON_DEPS} )
|
||||
"
|
||||
RDEPEND="${DEPEND}"
|
||||
|
||||
REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
|
||||
|
||||
S="${WORKDIR}/${MY_P}"
|
||||
|
||||
lmp_emake() {
|
||||
local LAMMPS_INCLUDEFLAGS
|
||||
LAMMPS_INCLUDEFLAGS="$(usex gzip '-DLAMMPS_GZIP' '')"
|
||||
LAMMPS_INCLUDEFLAGS+="$(usex lammps-memalign ' -DLAMMPS_MEMALIGN=64' '')"
|
||||
|
||||
# The lammps makefile uses CC to indicate the C++ compiler.
|
||||
emake \
|
||||
ARCHIVE=$(tc-getAR) \
|
||||
CC=$(usex mpi "mpic++" "$(tc-getCXX)") \
|
||||
F90=$(usex mpi "mpif90" "$(tc-getFC)") \
|
||||
LINK=$(usex mpi "mpic++" "$(tc-getCXX)") \
|
||||
CCFLAGS="${CXXFLAGS}" \
|
||||
F90FLAGS="${FCFLAGS}" \
|
||||
LINKFLAGS="${LDFLAGS}" \
|
||||
LMP_INC="${LAMMPS_INCLUDEFLAGS}" \
|
||||
MPI_INC=$(usex mpi "" "-I../STUBS") \
|
||||
MPI_PATH=$(usex mpi "" "-L../STUBS") \
|
||||
MPI_LIB=$(usex mpi "" "-lmpi_stubs") \
|
||||
user-atc_SYSLIB="$(usex mpi "$($(tc-getPKG_CONFIG) --libs blas) $($(tc-getPKG_CONFIG) --libs lapack)" '')"\
|
||||
"$@"
|
||||
}
|
||||
|
||||
lmp_activate_packages() {
|
||||
# Build packages
|
||||
lmp_emake -C src yes-asphere
|
||||
lmp_emake -C src yes-body
|
||||
lmp_emake -C src yes-class2
|
||||
lmp_emake -C src yes-colloid
|
||||
lmp_emake -C src yes-coreshell
|
||||
lmp_emake -C src yes-dipole
|
||||
lmp_emake -C src yes-fld
|
||||
#lmp_emake -C src yes-gpu
|
||||
lmp_emake -C src yes-granular
|
||||
# Need OpenKIM external dependency.
|
||||
#lmp_emake -C src yes-kim
|
||||
# Need Kokkos external dependency.
|
||||
#lmp_emake -C src yes-kokkos
|
||||
lmp_emake -C src yes-kspace
|
||||
lmp_emake -C src yes-manybody
|
||||
lmp_emake -C src yes-mc
|
||||
lmp_emake -C src yes-meam
|
||||
lmp_emake -C src yes-misc
|
||||
lmp_emake -C src yes-molecule
|
||||
#lmp_emake -C src yes-mpiio
|
||||
lmp_emake -C src yes-opt
|
||||
lmp_emake -C src yes-peri
|
||||
lmp_emake -C src yes-poems
|
||||
lmp_emake -C src yes-qeq
|
||||
lmp_emake -C src yes-reax
|
||||
lmp_emake -C src yes-replica
|
||||
lmp_emake -C src yes-rigid
|
||||
lmp_emake -C src yes-shock
|
||||
lmp_emake -C src yes-snap
|
||||
lmp_emake -C src yes-srd
|
||||
lmp_emake -C src yes-voronoi
|
||||
lmp_emake -C src yes-xtc
|
||||
|
||||
if use mpi; then
|
||||
lmp_emake -C src yes-user-atc
|
||||
fi
|
||||
lmp_emake -C src yes-user-eff
|
||||
lmp_emake -C src yes-user-fep
|
||||
use mpi && lmp_emake -C src yes-user-lb
|
||||
lmp_emake -C src yes-user-phonon
|
||||
lmp_emake -C src yes-user-sph
|
||||
}
|
||||
|
||||
lmp_build_packages() {
|
||||
lmp_emake -C lib/meam -j1 -f Makefile.gfortran
|
||||
lmp_emake -C lib/poems -f Makefile.g++
|
||||
lmp_emake -C lib/reax -j1 -f Makefile.gfortran
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++
|
||||
}
|
||||
|
||||
lmp_clean_packages() {
|
||||
lmp_emake -C lib/meam -f Makefile.gfortran clean
|
||||
lmp_emake -C lib/poems -f Makefile.g++ clean
|
||||
lmp_emake -C lib/reax -f Makefile.gfortran clean
|
||||
use mpi && lmp_emake -C lib/atc -f Makefile.g++ clean
|
||||
}
|
||||
|
||||
src_prepare() {
|
||||
# Fix inconsistent use of SHFLAGS.
|
||||
sed -i \
|
||||
-e 's:voronoi_SYSINC\s\+=.*$:voronoi_SYSINC = -I/usr/include/voro++:' \
|
||||
-e 's:voronoi_SYSPATH\s\+=.*$:voronoi_SYSPATH =:' \
|
||||
lib/voronoi/Makefile.lammps || die
|
||||
|
||||
# Fix missing .so name.
|
||||
sed -i \
|
||||
-e 's:SHLIBFLAGS\s\+=\s\+:SHLIBFLAGS = -Wl,-soname,liblammps.so.0 :' \
|
||||
src/MAKE/Makefile.serial || die
|
||||
|
||||
# Fix makefile in tools.
|
||||
sed -i \
|
||||
-e 's:g++:$(CXX) $(CXXFLAGS):' \
|
||||
-e 's:gcc:$(CC) $(CCFLAGS):' \
|
||||
-e 's:ifort:$(FC) $(FCFLAGS):' \
|
||||
tools/Makefile || die
|
||||
|
||||
# Patch python.
|
||||
epatch "${FILESDIR}/lammps-python3.patch"
|
||||
epatch "${FILESDIR}/python-shebang.patch"
|
||||
}
|
||||
|
||||
src_compile() {
|
||||
# Fix atc...
|
||||
append-cxxflags -I../../src
|
||||
|
||||
# Acticate packages.
|
||||
elog "Activating lammps packages..."
|
||||
lmp_activate_packages
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
if use static-libs; then
|
||||
# Build static library.
|
||||
elog "Building static library..."
|
||||
lmp_emake -C src mode=lib serial
|
||||
fi
|
||||
|
||||
# Clean out packages (that's not done by the build system with the clean
|
||||
# target), so we can rebuild the packages with -fPIC.
|
||||
elog "Cleaning packages..."
|
||||
lmp_clean_packages
|
||||
|
||||
# The build system does not rebuild the packages with -fPIC, adding flag
|
||||
# manually.
|
||||
append-cxxflags -fPIC
|
||||
append-fflags -fPIC
|
||||
|
||||
# Compile stubs for serial version.
|
||||
use mpi || lmp_emake -C src mpi-stubs
|
||||
|
||||
elog "Building packages..."
|
||||
lmp_build_packages
|
||||
|
||||
# Build shared library.
|
||||
elog "Building shared library..."
|
||||
lmp_emake -C src mode=shlib serial
|
||||
|
||||
# Compile main executable. The shared library is always built, and
|
||||
# mode=shexe is simply a way to re-use the object files built in the
|
||||
# "shlib" step when linking the executable. The executable is not actually
|
||||
# using the shared library. If we have built the static library, then we
|
||||
# link that into the executable.
|
||||
elog "Linking executable..."
|
||||
if use static-libs; then
|
||||
lmp_emake -C src mode=exe serial
|
||||
else
|
||||
lmp_emake -C src mode=shexe serial
|
||||
fi
|
||||
|
||||
# Compile tools.
|
||||
elog "Building tools..."
|
||||
lmp_emake -C tools binary2txt chain data2xmovie micelle2d
|
||||
}
|
||||
|
||||
src_install() {
|
||||
use static-libs && newlib.a src/liblammps_serial.a liblammps.a
|
||||
newlib.so src/liblammps_serial.so liblammps.so.0.0.0
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so
|
||||
dosym liblammps.so.0.0.0 /usr/$(get_libdir)/liblammps.so.0
|
||||
newbin src/lmp_serial lmp
|
||||
dobin tools/binary2txt
|
||||
dobin tools/chain
|
||||
dobin tools/data2xmovie
|
||||
dobin tools/micelle2d
|
||||
# Don't forget to add header files of optional packages as they are added
|
||||
# to this ebuild. There may also be .mod files from Fortran based
|
||||
# packages.
|
||||
insinto "/usr/include/${PN}"
|
||||
doins -r src/*.h lib/meam/*.mod
|
||||
|
||||
local LAMMPS_POTENTIALS="usr/share/${PN}/potentials"
|
||||
insinto "/${LAMMPS_POTENTIALS}"
|
||||
doins potentials/*
|
||||
echo "LAMMPS_POTENTIALS=${EROOT}${LAMMPS_POTENTIALS}" > 99lammps
|
||||
doenvd 99lammps
|
||||
|
||||
# Install python script.
|
||||
use python && python_foreach_impl python_domodule python/lammps.py
|
||||
|
||||
if use examples; then
|
||||
local LAMMPS_EXAMPLES="/usr/share/${PN}/examples"
|
||||
insinto "${LAMMPS_EXAMPLES}"
|
||||
doins -r examples/*
|
||||
fi
|
||||
|
||||
dodoc README
|
||||
if use doc; then
|
||||
dodoc doc/Manual.pdf
|
||||
dohtml -r doc/*
|
||||
fi
|
||||
}
|
||||
Reference in New Issue
Block a user