From f516638b7fe9592837389826a6152a7e1b251c54 Mon Sep 17 00:00:00 2001 From: V3n3RiX Date: Sat, 30 May 2020 11:44:06 +0100 Subject: gentoo resync : 30.05.2020 --- sci-chemistry/Manifest.gz | Bin 15037 -> 15043 bytes sci-chemistry/gperiodic/Manifest | 6 +- sci-chemistry/gperiodic/gperiodic-2.0.10-r2.ebuild | 4 +- sci-chemistry/gperiodic/gperiodic-3.0.1.ebuild | 6 +- sci-chemistry/gperiodic/gperiodic-3.0.3.ebuild | 45 +++ sci-chemistry/gromacs/Manifest | 11 +- sci-chemistry/gromacs/gromacs-2018.8.ebuild | 68 +---- sci-chemistry/gromacs/gromacs-2018.9999.ebuild | 295 ------------------- sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild | 80 +----- sci-chemistry/gromacs/gromacs-2019.6.ebuild | 80 +----- sci-chemistry/gromacs/gromacs-2019.9999.ebuild | 316 --------------------- sci-chemistry/molsketch/Manifest | 2 +- sci-chemistry/molsketch/molsketch-0.4.1-r1.ebuild | 42 +-- sci-chemistry/mopac7/Manifest | 2 +- sci-chemistry/mopac7/mopac7-1.15-r1.ebuild | 4 +- sci-chemistry/mustang/Manifest | 4 +- sci-chemistry/mustang/mustang-3.2.1.ebuild | 48 ---- sci-chemistry/mustang/mustang-3.2.2.ebuild | 4 +- sci-chemistry/votca-csg/Manifest | 2 +- sci-chemistry/votca-csg/votca-csg-1.6.ebuild | 4 +- sci-chemistry/votca-csgapps/Manifest | 2 +- .../votca-csgapps/votca-csgapps-1.6.ebuild | 4 +- sci-chemistry/votca-xtp/Manifest | 2 +- sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild | 4 +- 24 files changed, 119 insertions(+), 916 deletions(-) create mode 100644 sci-chemistry/gperiodic/gperiodic-3.0.3.ebuild delete mode 100644 sci-chemistry/gromacs/gromacs-2018.9999.ebuild delete mode 100644 sci-chemistry/gromacs/gromacs-2019.9999.ebuild delete mode 100644 sci-chemistry/mustang/mustang-3.2.1.ebuild (limited to 'sci-chemistry') diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz index 927b73daa6e9..b1ed48d86c91 100644 Binary files a/sci-chemistry/Manifest.gz and b/sci-chemistry/Manifest.gz differ diff --git a/sci-chemistry/gperiodic/Manifest b/sci-chemistry/gperiodic/Manifest index 1c9c860a99aa..b3549721e09e 100644 --- a/sci-chemistry/gperiodic/Manifest +++ b/sci-chemistry/gperiodic/Manifest @@ -4,6 +4,8 @@ AUX gperiodic-3.0.1-makefile.patch 3196 BLAKE2B f0862f3b205f41aaec9cb1574a34bb8b AUX gperiodic-3.0.1-nls.patch 488 BLAKE2B d325dded4249cbbceb45bcac7e20eade635e50d2ed410f6a6c5141b169ccf05fcf090b98a56b8efa8b21519e32a5113adc87665a29188be4608ce68c6a35299a SHA512 acd270f4c8e4cd271f2d48ea48e716195cb39e14ea09a41dc48787756f4f5806fea3bb3cf5072aac49f897c610a36fcbe89de433efefab845f7462d4693a5eef DIST gperiodic-2.0.10.tar.gz 131213 BLAKE2B bd846dd64afa07e038008e6fe0563f5743767f3a1fba1aad0122ae644c7fb9279657609733bc4e6d4f4dcf988aff6096431ba1b71d02a328e01376ae00ff9bcb SHA512 23d0074ad5b0f9e25e8eee63f8c375e2448b1ee7c00f89e965b7dd8ce3f60f20251d7699a2f7a767228316144b946a5ac204a3e478c395767133f7fc801b51ba DIST gperiodic-3.0.1.tar.gz 375347 BLAKE2B fb10c7d3484e822e636a8aca245ab2a68a95cfebbb433df03a643a1155f300d2cdca49ddb5713d298c69a25123abbf72e17fdd51f69c9b031d05153937b283fc SHA512 3bf47359dda1a029f3528ea04d28cd75909bceb535f6e1dc6c90f5a17b668e0dd98900ddd83633649383ff4e2fc588265275e0e4a27897ecc4ac6db4e93befc1 -EBUILD gperiodic-2.0.10-r2.ebuild 983 BLAKE2B 8005d38a0b5ff17cdc2dc61d13e6f3e2f67a5807235a3ea2d35b2862efdb6e3d38efa35c68269bd01cf49c67e04fbdf2159b2f24346c0a20231bd3ccbb0fe3f0 SHA512 98a0ae652b27414758ce0c58ba04f1ec83d48a467522c0cda190627721833e57b39092c2dabe2fd56523f4c766ed30e98830eff5ef4930897d81261365897a8f -EBUILD gperiodic-3.0.1.ebuild 1254 BLAKE2B c2337b4a10da8be909dfa0d25fffa4c1968d0d0b4fa15b341293d9b198282adcb48c3e63561592736625644d341dc0446e08b9648393debd402c083e99fa01d8 SHA512 03fee6d3243bb38f0635ac91116c7ec7f8e6d8da1e151f773eadc13ebac0f45943f1af5e49490b2b86258c2aed0822ff80e3a8a9bb20dc83373353c2327252be +DIST gperiodic-3.0.3.tar.gz 451559 BLAKE2B b91995046b9905a534e3b6f530aee0ad2b4e6ac42cd11755ea182fdaaf8970f34b1aea8a33870abb8767837606a42a0cf0d76c9a689236aa39fba686e1521ee8 SHA512 7226063cf7977f4283a199d4a3d1842d6c9be60c53f5a005541eb26f35cd6538b29f086dc13c28225779e1849a12d1c39150897055c03902cb00adc011bc1ce8 +EBUILD gperiodic-2.0.10-r2.ebuild 980 BLAKE2B b5ba74641f0f3ae67d8bb727d25d73f05f2f9cd900863264c358ab41be3cfeb9fddd39b17d6eb017238add96318e12d7a6067be57024bbd5b21882ec6e526823 SHA512 3d70210080fbeb3d8689202f21b6aa25f78a4309abe4e72859ec4cb1b66a4a97db5e854b09fec1919e67947c4916a467fe86ccca9538b8e622e18598c820f87c +EBUILD gperiodic-3.0.1.ebuild 1252 BLAKE2B 852805406f9d9d35f2e70166ec0b49eb557494b86cf028147bf0b2e2fa69450eaec73b3a1e974e001c7c67ddb95b01b14fd6d4a58c9e025e7b9c7adfc4da8c25 SHA512 942525b7106bac0451a802c4a896baf83b310a52c206ee043877f255b1abfa2592ed440dd2554cae5bcdefe210a519927e3fa387d47ad96be36a6701855a9a3e +EBUILD gperiodic-3.0.3.ebuild 883 BLAKE2B bde1cc41d3a24a30d29d4d6ec60d2f3aece89656d46becc6b42461f78eeafdb0fba5fc48af6226ec3cf547965e55372216ea274da0c00e847e04646b0b0b2b3f SHA512 fe9faaa3caf64744ad0c3813efc956e5bc2aa80b6d135bf401c067047e38b94c4b09e9c50dc22879e75e93caf8f30811c9f736158600d552914fee67fad82793 MISC metadata.xml 550 BLAKE2B eeb2153919fb1045284131b22a26e22feb0c4671296ed2ba223b0d5f8632d5e73070ef9bf8fbff52c228ad3c9eae23a701b5d3f15e0fb11c5cb0fc148297c1bd SHA512 a847a617e38f540ac53851c97bb30bb3b64d7ca3dac8a89b9a1e70521081cb8e2ee0183c9f9fdfd099532add7dd017cbff53d3b67c7624adc4264953b646e2e4 diff --git a/sci-chemistry/gperiodic/gperiodic-2.0.10-r2.ebuild b/sci-chemistry/gperiodic/gperiodic-2.0.10-r2.ebuild index d13194b76ff0..64e36c7c268f 100644 --- a/sci-chemistry/gperiodic/gperiodic-2.0.10-r2.ebuild +++ b/sci-chemistry/gperiodic/gperiodic-2.0.10-r2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2012 Gentoo Foundation +# Copyright 1999-2020 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=4 @@ -6,7 +6,7 @@ EAPI=4 inherit eutils toolchain-funcs DESCRIPTION="Periodic table application for Linux" -HOMEPAGE="http://www.frantz.fi/software/gperiodic.php" +HOMEPAGE="https://sourceforge.net/projects/gperiodic/" SRC_URI="http://www.frantz.fi/software/${P}.tar.gz" KEYWORDS="amd64 x86" diff --git a/sci-chemistry/gperiodic/gperiodic-3.0.1.ebuild b/sci-chemistry/gperiodic/gperiodic-3.0.1.ebuild index e0d3ee51c5e6..511cfe2ba428 100644 --- a/sci-chemistry/gperiodic/gperiodic-3.0.1.ebuild +++ b/sci-chemistry/gperiodic/gperiodic-3.0.1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2018 Gentoo Foundation +# Copyright 1999-2020 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=5 @@ -6,8 +6,8 @@ EAPI=5 inherit eutils toolchain-funcs DESCRIPTION="Periodic table application for Linux" -HOMEPAGE="http://www.frantz.fi/software/gperiodic.php" -SRC_URI="http://downloads.sourceforge.net/project/${PN}/${P}.tar.gz" +HOMEPAGE="https://sourceforge.net/projects/gperiodic/" +SRC_URI="https://downloads.sourceforge.net/project/${PN}/${P}.tar.gz" KEYWORDS="~amd64 ~x86" SLOT="0" diff --git a/sci-chemistry/gperiodic/gperiodic-3.0.3.ebuild b/sci-chemistry/gperiodic/gperiodic-3.0.3.ebuild new file mode 100644 index 000000000000..200dad25d4c7 --- /dev/null +++ b/sci-chemistry/gperiodic/gperiodic-3.0.3.ebuild @@ -0,0 +1,45 @@ +# Copyright 1999-2020 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=7 + +inherit toolchain-funcs xdg-utils + +DESCRIPTION="Periodic table application for Linux" +HOMEPAGE="https://sourceforge.net/projects/gperiodic/" +SRC_URI="https://downloads.sourceforge.net/project/${PN}/${P}.tar.gz" + +LICENSE="GPL-2" +SLOT="0" +KEYWORDS="~amd64 ~x86" +IUSE="nls" + +BDEPEND=" + virtual/pkgconfig + nls? ( sys-devel/gettext )" +RDEPEND=" + sys-libs/ncurses:0 + x11-libs/gtk+:2 + x11-libs/cairo[X]" +DEPEND="${RDEPEND}" + +src_compile() { + emake \ + CFLAGS="${CFLAGS}" \ + LDFLAGS="${LDFLAGS}" \ + CC=$(tc-getCC) "enable_nls=$(usex nls 1 0)" +} + +src_install() { + emake DESTDIR="${D}" "enable_nls=$(usex nls 1 0)" install + dodoc AUTHORS ChangeLog README + newdoc po/README README.translation +} + +pkg_postinst() { + xdg_icon_cache_update +} + +pkg_postrm() { + xdg_icon_cache_update +} diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index cb4b80ab5f70..122faba02ca7 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -4,16 +4,17 @@ DIST gromacs-2019.5.tar.gz 33445791 BLAKE2B 1e2e2764b0c8774c878abf4f32c2fa7ddd9b DIST gromacs-2019.6.tar.gz 33446147 BLAKE2B adc21fb6b841b06d499607f8c0166a673645ef5af0b40bd823d0fff5ea24397e6301c5e1e0070986ae1ce1deba8a42052b66da148b071c1e21f2fe3908fee275 SHA512 7c227a9539e5775d5d128ae9e872a24181d79cdcd2852b86453597987e8d7332ecec371da65d089f6e610c54aafbccc8824ce298743383dd6240719ebee692a8 DIST gromacs-2020.1.tar.gz 29153989 BLAKE2B b1c0313da945c57c74040c2bcd50495b238b0e131cc4ebecd74ae0d01465b47d732ea456a52a2f9d998cd37e2bfdb93d52bd15177328c4b7a14e6b1d8bc00117 SHA512 130394ec70e5d75ea451e9fa77c4ea2dd4adb0c51cc7663ac8579972bab7a0b75d9143d0eebb21802fc93305deca8831393a8cb3f51b6d01f9477f3dadece037 DIST gromacs-2020.2.tar.gz 29144614 BLAKE2B cd20b031dcec32d9a797d66f2679779077910c184702f12f12093d92e8417d42e07bfb17a8fe63e9d29a889d5f57461b5f86e11adfc26635f8d2b5a5df19473a SHA512 348c80fad93b34e6703906fec97c6c2294c0803c326d6145776b732e1c33cd58e0967ddb2ec4799e3583542c09e7a6a015e4d084d60cf97b81b3a92253cca76c +DIST manual-2018.8.pdf 10025023 BLAKE2B afb0a6e6a72d78df743fcb57e7c1716848589e571dd35167b957a9b407ca27978ccfb6cb9e0df9c9439b888f352501a00ba32281ed1e0b4193bd606f1d77152e SHA512 b1972f7ce965bfc9377542993c5943ea4868a8ed23a969d4203264746d6bea3a7a65c6379196ece37fd6d68ec7ec80f827bde87d1049284af7082759a124f1d5 +DIST manual-2019.5.pdf 12702361 BLAKE2B cb80429a59019b190115bf2af689c0df23b0fec6e41a9ebc9eba20977d1b06eed79044c906c41228883767f673140e15d3a5ef947a0c1ec4fe84012089f4fa91 SHA512 baf27961b87e6120c49abc9dc58e25d12a15588b4ac787e1a086748d488692d4a1262229ac66e550d3cca3a6042545fb6ec472a2c98d6a8698b7a18b4397f605 +DIST manual-2019.6.pdf 12702376 BLAKE2B c350127bc06a9eb3dee73da39037c84daeb89500e23cb131bd19a150bf60602d4dde7611e0c6f0f344af4093e96a899303dac71b4df56fd0c44c3a48a56606b7 SHA512 dfdff67c2c1c9ce1f1c236b7686c5331b0fe86951da6c98eddd6a3e748815e0be0a9653ae4318469fcdd913c4e7c355d64a997cc80b9d9fbe6282ef6d98e61eb DIST regressiontests-2018.8.tar.gz 67855469 BLAKE2B 34c9b339f6229f483afbb5192ee6ba8b8f72d5c26907a853af9c53dfece0d88739e48f6b44b78d1c010f988f9385d077285300522164f533a5861e9dda879275 SHA512 3642389d27bd1942cd0f091c940ae97b197b94856a387fe581dc516b0d4169480f16551d4ba357f9282b3337d605c286d51dd38112ac87c826dda634904836bb DIST regressiontests-2019.5.tar.gz 67643634 BLAKE2B c4d9535d9a8a650869d67544ad5f367324f45e55325bb5074ece9b010f232f2f0dd97c9af97924d3f2368ed63015ca7330baff1cc681310e1439ec330b70ee8d SHA512 7c0917b76e7db35ab4e3271d523d268e0e2d858091e68ead863bfe6d1e56b381e30fdbf44f479f6e065c029e2eb27cfa0dbaa1b243f185144321aaf5084c55ce DIST regressiontests-2019.6.tar.gz 67643195 BLAKE2B 1e054e24b187946f7ea28090d4f20cf8e1d79a26253f57ba07d130e0773d8541b8a1552a38023d31a68ce8bc62d8e0af1d98609234bb3e7d3e6d567307ebb386 SHA512 eacf1c55b982515a305c29459fe80a7cd558a8481e5689962aa956148af542568b1d1ce59c6784ecb0afd4768c2b664afa21e12af2d89ae2b06b1ba61ad72036 DIST regressiontests-2020.1.tar.gz 48541809 BLAKE2B 0fec2f0fb7fad0ad48bb790d7df6487e2c1931a0a2134795bf7da4a9087f0f2a3743288fc4ec057fa6b22412c2d8f312cfa3af38be8c5bea51d7a06afb5ac9f0 SHA512 664d29ce39629ed218de65179ce4a73e479d73d30bc96f5ae57624d7e4447298c6122dc09e7873b8cad458eaee0530866411fab20e009e46bf39b133e0de47e8 DIST regressiontests-2020.2.tar.gz 48539492 BLAKE2B 08222ec18e70f551194fc0a060facda394c0d9999e162dace06029aa5f36e7237aeb2468a80d1198257a45fb076f8f633a7279a85976484900bf4154176aa070 SHA512 3066d92a59dafade78807612681d82a7b8a0bd9b74fa7e8784063a908418c55b4427482dc7feb261ff6981fabb2d64a800d3e90ed647ab45e201f4847347bac7 -EBUILD gromacs-2018.8.ebuild 8784 BLAKE2B 8c08b6c4f4278ed6455a0489b765c97c748835e49973bb83b7fe8e15d9453c8c9b6c6e26cd27a2d5a927aa87a36bfdef3874020f6658c9b2dcb774043e4547e3 SHA512 b66644847daa453b9a764faaa7f3145e16f3819d0d7ffdad12c1209a398cd03dbf7c2d60e0510f514b18f6ed8c09dfadb77bca6ff2f1eb044c65632842a7499a -EBUILD gromacs-2018.9999.ebuild 8787 BLAKE2B 9edbb2ae0bd3f76af41cee9971b70fdc957f22bb61ec131abd3cf44a2da56c208b0b103f72754e17cccfa054d79c1e95a9477228b0c14f4476e58bd7656b641a SHA512 c4548c8436dadf1daaf7f4f41e3c957029a10f5eb7fd11c5c8f42046d2ba38c6baf9f47e69fb8e8eeef550e0463d76bf738d6f708ffce6b4cf556e29d725ed5a -EBUILD gromacs-2019.5-r1.ebuild 9270 BLAKE2B 7bc19e1950bb824a0d30b6340ea181f0089f44237e324ec926698aaacfddfc33cc6a59644bf63ce56498f6fed80c3720e143f65fbd27f3b1e4fbbd021d08573d SHA512 651a096ed78b067b5d27591d64d552c2b31b759237375a278865afcb9123986a3e5c3785d46d54b71facf54b5d62ec76610eda0f7df6aed583c3b1e6b0a940e7 -EBUILD gromacs-2019.6.ebuild 9273 BLAKE2B f60f3d2c19fcbb406cee16e3ca0743eb72fffcfe7d0565ec69299c4315f72786197d83ae88b32b7f51312e82453555df3a82ea6d28f7ea40ab9f4628e66d62bb SHA512 5d5fb26afbd6c17ecf39685706337fe893171048bd745c4b6b2a6cf5d62a25c6b48f5b0ebff00b7d3a00d6731b0ef56701ed5236ac7ac1abf1d431a426638be5 -EBUILD gromacs-2019.9999.ebuild 9272 BLAKE2B 6d6484a75d2f6ec9d97a33766ff42f0a3b364f8d71f9d8c0af8265e1dffd9eee93dce6a4e7edf93fe316abef0dd8ec1ee0beb9b7cfa04f0ffbe8aa15cefb6c04 SHA512 c0e81e4312accad7377e9e221b636c1870fdf85928ca221c8272b7af6d2d422c2c44b4e6e3cca9818b922e7f194f1e45208e545d5a65e77d57aa29df1d0474dc +EBUILD gromacs-2018.8.ebuild 7012 BLAKE2B c54d0bce4d4ffca3365f6f574313ebdf9b0a7e71a8bd7e10c3ffe10f7bddce9854cc4707d1c9f0611e3a0d353fe4ec215d3ee385459748d5266d98f1b5e861a6 SHA512 1de3a0dbba1c03730f7709013515d2282951e0e87e962dce8c46f227bf0e9ddc2034b28ac797c3c2feb81a1c27f1fa10136ea60c861d266ca708e3aac687b8df +EBUILD gromacs-2019.5-r1.ebuild 7334 BLAKE2B 1f53f81589e531a292a8bf191064b446ea7b021c73df2645e1f8a2d793d7b7020f6908c7b90066f3e328eb78ed42eed91fb40ec98a08254c7538b29c31f9bdf3 SHA512 f57ebd19ee8f5653b7ec80e6981fced22014b8dc7f54be0a438ffe5db0de94f8b1db13b8698cce616544d04b65672465402a4057ee47924478a4d5dd59901c0f +EBUILD gromacs-2019.6.ebuild 7337 BLAKE2B c12b7eb0e5a53c8b215fc1862b229c75d723865340d0eabd5b660feb613a9dec1482632a975a3f3689c90ada28096a04b819ebd8616f1de35fb1224b92ef85ea SHA512 4bee46c3a389251149573e391214cf3a8a394cca0ccd1c29f5bf827106580007f7e6dbad319a39fe637db5d7a96f4c9883bb81f0975dc214f8af89f0f1d50930 EBUILD gromacs-2020.1-r1.ebuild 9903 BLAKE2B 505ad7efa270342c4561f75bc5c608f8dc24bbbcc1e9151af05c2c805651aeadc0109e4d5d6dd073f4e3eaeec90642ec26daccfd27cb96d3a5ca6ebf465f7b85 SHA512 ea4a1d7d508c7730a3e50ef459e59feed6de305a49f335454ee4c25124a31ca70de6a580f65320e0c3be93591fc352c4b0233f3482b0a4324101c4f00fbfd31e EBUILD gromacs-2020.2.ebuild 9903 BLAKE2B 505ad7efa270342c4561f75bc5c608f8dc24bbbcc1e9151af05c2c805651aeadc0109e4d5d6dd073f4e3eaeec90642ec26daccfd27cb96d3a5ca6ebf465f7b85 SHA512 ea4a1d7d508c7730a3e50ef459e59feed6de305a49f335454ee4c25124a31ca70de6a580f65320e0c3be93591fc352c4b0233f3482b0a4324101c4f00fbfd31e EBUILD gromacs-2020.9999.ebuild 9831 BLAKE2B 0d20f9e04a318eb2313d1b84adb9a747f4b70cc57446031da410e05bc37d2e3b53489110b803b69bcb235ea87dd913e9a7de6531c2e32b6afb9505c44a4d2dbe SHA512 c2edca500cd77e9b88f6b83cb4b3f11819adf313e4b68250d8b446466187e963bdd925665ca3aa532ae2c88b611f15b860f722cdf17c2b145d7cd58a56cb2c17 diff --git a/sci-chemistry/gromacs/gromacs-2018.8.ebuild b/sci-chemistry/gromacs/gromacs-2018.8.ebuild index 3e5988a06d24..feaa75c10bff 100644 --- a/sci-chemistry/gromacs/gromacs-2018.8.ebuild +++ b/sci-chemistry/gromacs/gromacs-2018.8.ebuild @@ -7,18 +7,10 @@ CMAKE_MAKEFILE_GENERATOR="ninja" inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils -if [[ $PV = *9999* ]]; then - EGIT_REPO_URI="git://git.gromacs.org/gromacs.git - https://gerrit.gromacs.org/gromacs.git - https://github.com/gromacs/gromacs.git - https://repo.or.cz/r/gromacs.git" - [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz +SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz + doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${PV/_/-}.pdf ) test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" -fi +KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -49,12 +41,7 @@ CDEPEND=" " BDEPEND="${CDEPEND} virtual/pkgconfig - doc? ( - app-doc/doxygen - dev-texlive/texlive-latex - dev-texlive/texlive-latexextra - media-gfx/imagemagick - )" + " RDEPEND="${CDEPEND}" REQUIRED_USE=" @@ -67,9 +54,7 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -if [[ ${PV} != *9999 ]]; then - S="${WORKDIR}/${PN}-${PV/_/-}" -fi +S="${WORKDIR}/${PN}-${PV/_/-}" pkg_pretend() { [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" @@ -77,20 +62,6 @@ pkg_pretend() { die "Please switch to an openmp compatible compiler" } -src_unpack() { - if [[ ${PV} != *9999 ]]; then - default - else - git-r3_src_unpack - if use test; then - EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ - EGIT_BRANCH="${EGIT_BRANCH}" \ - EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ - git-r3_src_unpack - fi - fi -} - src_prepare() { #notes/todos # -on apple: there is framework support @@ -113,27 +84,6 @@ src_prepare() { fi DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" - # try to create policy for imagemagik - mkdir -p ${HOME}/.config/ImageMagick - cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF - - - !ATTLIST policymap xmlns CDATA #FIXED ''> - - - ]> - - - - - - - - - EOF } src_configure() { @@ -176,7 +126,6 @@ src_configure() { -DGMX_OPENMP=$(usex openmp) -DGMX_COOL_QUOTES=$(usex offensive) -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex doc) -DGMX_HWLOC=$(usex hwloc) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" @@ -238,11 +187,6 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile - # not 100% necessary for rel ebuilds as available from website - if use doc; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile manual - fi use mpi || continue einfo "Compiling for ${x} precision with mpi" BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ @@ -262,7 +206,7 @@ src_install() { BUILD_DIR="${WORKDIR}/${P}_${x}" \ cmake-utils_src_install if use doc; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" + newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" fi use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ diff --git a/sci-chemistry/gromacs/gromacs-2018.9999.ebuild b/sci-chemistry/gromacs/gromacs-2018.9999.ebuild deleted file mode 100644 index 4db9e9672b08..000000000000 --- a/sci-chemistry/gromacs/gromacs-2018.9999.ebuild +++ /dev/null @@ -1,295 +0,0 @@ -# Copyright 1999-2019 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils - -if [[ $PV = *9999* ]]; then - EGIT_REPO_URI="git://git.gromacs.org/gromacs.git - https://gerrit.gromacs.org/gromacs.git - https://github.com/gromacs/gromacs.git - https://repo.or.cz/r/gromacs.git" - [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" -fi - -ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" - -DESCRIPTION="The ultimate molecular dynamics simulation package" -HOMEPAGE="http://www.gromacs.org/" - -# see COPYING for details -# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING -# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib -LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" -SLOT="0/${PV}" -IUSE="X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}" - -CDEPEND=" - X? ( - x11-libs/libX11 - x11-libs/libSM - x11-libs/libICE - ) - blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 ) - opencl? ( virtual/opencl ) - fftw? ( sci-libs/fftw:3.0 ) - hwloc? ( > ${HOME}/.config/ImageMagick/policy.xml <<- EOF - - - !ATTLIST policymap xmlns CDATA #FIXED ''> - - - ]> - - - - - - - - - EOF -} - -src_configure() { - local mycmakeargs_pre=( ) extra fft_opts=( ) - - #go from slowest to fastest acceleration - local acce="None" - use cpu_flags_x86_sse2 && acce="SSE2" - use cpu_flags_x86_sse4_1 && acce="SSE4.1" - use cpu_flags_x86_fma4 && acce="AVX_128_FMA" - use cpu_flags_x86_avx && acce="AVX_256" - use cpu_flags_x86_avx2 && acce="AVX2_256" - - #to create man pages, build tree binaries are executed (bug #398437) - [[ ${CHOST} = *-darwin* ]] && \ - extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" - - if use fftw; then - fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) - elif use mkl && has_version "=sci-libs/mkl-10*"; then - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="${MKLROOT}/include" - -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" - ) - elif use mkl; then - local bits=$(get_libdir) - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" - -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" - ) - else - fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) - fi - - mycmakeargs_pre+=( - "${fft_opts[@]}" - -DGMX_X11=$(usex X) - -DGMX_EXTERNAL_BLAS=$(usex blas) - -DGMX_EXTERNAL_LAPACK=$(usex lapack) - -DGMX_OPENMP=$(usex openmp) - -DGMX_COOL_QUOTES=$(usex offensive) - -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex doc) - -DGMX_HWLOC=$(usex hwloc) - -DGMX_DEFAULT_SUFFIX=off - -DGMX_SIMD="$acce" - -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DBUILD_TESTING=$(usex test) - -DGMX_BUILD_UNITTESTS=$(usex test) - ${extra} - ) - - for x in ${GMX_DIRS}; do - einfo "Configuring for ${x} precision" - local suffix="" - #if we build single and double - double is suffixed - use double-precision && use single-precision && \ - [[ ${x} = "double" ]] && suffix="_d" - local p - [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" - local cuda=( "-DGMX_GPU=OFF" ) - [[ ${x} = "float" ]] && use cuda && \ - cuda=( "-DGMX_GPU=ON" ) - local opencl=( "-DGMX_USE_OPENCL=OFF" ) - use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=OFF - -DGMX_THREAD_MPI=$(usex threads) - "${opencl[@]}" - "${cuda[@]}" - "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" - -DGMX_BINARY_SUFFIX="${suffix}" - -DGMX_LIBS_SUFFIX="${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - use mpi || continue - einfo "Configuring for ${x} precision with mpi" - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_THREAD_MPI=OFF - -DGMX_MPI=ON - -DGMX_OPENMM=OFF - -DGMX_BUILD_MDRUN_ONLY=ON - -DBUILD_SHARED_LIBS=OFF - -DGMX_BUILD_MANUAL=OFF - "${opencl[@]}" - "${cuda[@]}" - -DGMX_BINARY_SUFFIX="_mpi${suffix}" - -DGMX_LIBS_SUFFIX="_mpi${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die - done -} - -src_compile() { - for x in ${GMX_DIRS}; do - einfo "Compiling for ${x} precision" - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile - # not 100% necessary for rel ebuilds as available from website - if use doc; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile manual - fi - use mpi || continue - einfo "Compiling for ${x} precision with mpi" - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ - cmake-utils_src_compile - done -} - -src_test() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_make check - done -} - -src_install() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}" \ - cmake-utils_src_install - if use doc; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" - fi - use mpi || continue - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ - cmake-utils_src_install - done - - if use tng; then - insinto /usr/include/tng - doins src/external/tng_io/include/tng/*h - fi - # drop unneeded stuff - rm "${ED}"/usr/bin/GMXRC* || die - for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do - local n=${x##*/gmx-completion-} - n="${n%.bash}" - cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die - newbashcomp "${T}"/"${n}" "${n}" - done - rm "${ED}"/usr/bin/gmx-completion*.bash || die - readme.gentoo_create_doc -} - -pkg_postinst() { - einfo - einfo "Please read and cite:" - einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " - einfo "https://dx.doi.org/10.1021/ct700301q" - einfo - readme.gentoo_print_elog -} diff --git a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild b/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild index dab1a95179dd..d5258ab6f232 100644 --- a/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild +++ b/sci-chemistry/gromacs/gromacs-2019.5-r1.ebuild @@ -5,22 +5,12 @@ EAPI=7 CMAKE_MAKEFILE_GENERATOR="ninja" -PYTHON_COMPAT=( python2_7 ) - -inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs xdg-utils - -if [[ $PV = *9999* ]]; then - EGIT_REPO_URI="git://git.gromacs.org/gromacs.git - https://gerrit.gromacs.org/gromacs.git - https://github.com/gromacs/gromacs.git - https://repo.or.cz/r/gromacs.git" - [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz +inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils + +SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz + doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${PV/_/-}.pdf ) test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" -fi +KEYWORDS="amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -53,17 +43,7 @@ CDEPEND=" " BDEPEND="${CDEPEND} virtual/pkgconfig - doc? ( - app-doc/doxygen - $(python_gen_cond_dep ' - dev-python/sphinx[${PYTHON_MULTI_USEDEP}] - ') - media-gfx/mscgen - media-gfx/graphviz - dev-texlive/texlive-latex - dev-texlive/texlive-latexextra - media-gfx/imagemagick - )" + " RDEPEND="${CDEPEND}" REQUIRED_USE=" @@ -77,9 +57,7 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -if [[ ${PV} != *9999 ]]; then - S="${WORKDIR}/${PN}-${PV/_/-}" -fi +S="${WORKDIR}/${PN}-${PV/_/-}" pkg_pretend() { [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" @@ -87,20 +65,6 @@ pkg_pretend() { die "Please switch to an openmp compatible compiler" } -src_unpack() { - if [[ ${PV} != *9999 ]]; then - default - else - git-r3_src_unpack - if use test; then - EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ - EGIT_BRANCH="${EGIT_BRANCH}" \ - EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests" \ - git-r3_src_unpack - fi - fi -} - src_prepare() { #notes/todos # -on apple: there is framework support @@ -123,28 +87,6 @@ src_prepare() { fi DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" - - # try to create policy for imagemagik - mkdir -p ${HOME}/.config/ImageMagick - cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF - - - !ATTLIST policymap xmlns CDATA #FIXED ''> - - - ]> - - - - - - - - - EOF } src_configure() { @@ -194,7 +136,6 @@ src_configure() { -DGMX_OPENMP=$(usex openmp) -DGMX_COOL_QUOTES=$(usex offensive) -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex doc) -DGMX_HWLOC=$(usex hwloc) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" @@ -259,11 +200,6 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile - # not 100% necessary for rel ebuilds as available from website - if use doc; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile manual - fi use mpi || continue einfo "Compiling for ${x} precision with mpi" BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ @@ -283,7 +219,7 @@ src_install() { BUILD_DIR="${WORKDIR}/${P}_${x}" \ cmake-utils_src_install if use doc; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" + newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" fi use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ diff --git a/sci-chemistry/gromacs/gromacs-2019.6.ebuild b/sci-chemistry/gromacs/gromacs-2019.6.ebuild index 755bafef447a..e8541e9964ed 100644 --- a/sci-chemistry/gromacs/gromacs-2019.6.ebuild +++ b/sci-chemistry/gromacs/gromacs-2019.6.ebuild @@ -5,22 +5,12 @@ EAPI=7 CMAKE_MAKEFILE_GENERATOR="ninja" -PYTHON_COMPAT=( python2_7 ) - -inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs xdg-utils - -if [[ $PV = *9999* ]]; then - EGIT_REPO_URI="git://git.gromacs.org/gromacs.git - https://gerrit.gromacs.org/gromacs.git - https://github.com/gromacs/gromacs.git - https://repo.or.cz/r/gromacs.git" - [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz +inherit bash-completion-r1 cmake-utils cuda eutils multilib readme.gentoo-r1 toolchain-funcs xdg-utils + +SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz + doc? ( ftp://ftp.gromacs.org/pub/manual/manual-${PV/_/-}.pdf ) test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" -fi +KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" @@ -53,17 +43,7 @@ CDEPEND=" " BDEPEND="${CDEPEND} virtual/pkgconfig - doc? ( - app-doc/doxygen - $(python_gen_cond_dep ' - dev-python/sphinx[${PYTHON_MULTI_USEDEP}] - ') - media-gfx/mscgen - media-gfx/graphviz - dev-texlive/texlive-latex - dev-texlive/texlive-latexextra - media-gfx/imagemagick - )" + " RDEPEND="${CDEPEND}" REQUIRED_USE=" @@ -77,9 +57,7 @@ DOCS=( AUTHORS README ) RESTRICT="!test? ( test )" -if [[ ${PV} != *9999 ]]; then - S="${WORKDIR}/${PN}-${PV/_/-}" -fi +S="${WORKDIR}/${PN}-${PV/_/-}" pkg_pretend() { [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" @@ -87,20 +65,6 @@ pkg_pretend() { die "Please switch to an openmp compatible compiler" } -src_unpack() { - if [[ ${PV} != *9999 ]]; then - default - else - git-r3_src_unpack - if use test; then - EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ - EGIT_BRANCH="${EGIT_BRANCH}" \ - EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests" \ - git-r3_src_unpack - fi - fi -} - src_prepare() { #notes/todos # -on apple: there is framework support @@ -123,28 +87,6 @@ src_prepare() { fi DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" - - # try to create policy for imagemagik - mkdir -p ${HOME}/.config/ImageMagick - cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF - - - !ATTLIST policymap xmlns CDATA #FIXED ''> - - - ]> - - - - - - - - - EOF } src_configure() { @@ -194,7 +136,6 @@ src_configure() { -DGMX_OPENMP=$(usex openmp) -DGMX_COOL_QUOTES=$(usex offensive) -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex doc) -DGMX_HWLOC=$(usex hwloc) -DGMX_DEFAULT_SUFFIX=off -DGMX_SIMD="$acce" @@ -259,11 +200,6 @@ src_compile() { einfo "Compiling for ${x} precision" BUILD_DIR="${WORKDIR}/${P}_${x}"\ cmake-utils_src_compile - # not 100% necessary for rel ebuilds as available from website - if use doc; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile manual - fi use mpi || continue einfo "Compiling for ${x} precision with mpi" BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ @@ -283,7 +219,7 @@ src_install() { BUILD_DIR="${WORKDIR}/${P}_${x}" \ cmake-utils_src_install if use doc; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" + newdoc "${DISTDIR}/manual-${PV/_/-}.pdf" "${PN}-manual-${PV}.pdf" fi use mpi || continue BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ diff --git a/sci-chemistry/gromacs/gromacs-2019.9999.ebuild b/sci-chemistry/gromacs/gromacs-2019.9999.ebuild deleted file mode 100644 index b3fc105b550a..000000000000 --- a/sci-chemistry/gromacs/gromacs-2019.9999.ebuild +++ /dev/null @@ -1,316 +0,0 @@ -# Copyright 1999-2020 Gentoo Authors -# Distributed under the terms of the GNU General Public License v2 - -EAPI=7 - -CMAKE_MAKEFILE_GENERATOR="ninja" - -PYTHON_COMPAT=( python2_7 ) - -inherit bash-completion-r1 cmake-utils cuda eutils multilib python-single-r1 readme.gentoo-r1 toolchain-funcs xdg-utils - -if [[ $PV = *9999* ]]; then - EGIT_REPO_URI="git://git.gromacs.org/gromacs.git - https://gerrit.gromacs.org/gromacs.git - https://github.com/gromacs/gromacs.git - https://repo.or.cz/r/gromacs.git" - [[ $PV = 9999 ]] && EGIT_BRANCH="master" || EGIT_BRANCH="release-${PV:0:4}" - inherit git-r3 -else - SRC_URI="ftp://ftp.gromacs.org/pub/${PN}/${PN}-${PV/_/-}.tar.gz - test? ( http://gerrit.gromacs.org/download/regressiontests-${PV/_/-}.tar.gz )" - KEYWORDS="~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos" -fi - -ACCE_IUSE="cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2" - -DESCRIPTION="The ultimate molecular dynamics simulation package" -HOMEPAGE="http://www.gromacs.org/" - -# see COPYING for details -# https://repo.or.cz/w/gromacs.git/blob/HEAD:/COPYING -# base, vmd plugins, fftpack from numpy, blas/lapck from netlib, memtestG80 library, mpi_thread lib -LICENSE="LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )" -SLOT="0/${PV}" -IUSE="X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl openmp +single-precision test +threads +tng ${ACCE_IUSE}" - -CDEPEND=" - X? ( - x11-libs/libX11 - x11-libs/libSM - x11-libs/libICE - ) - blas? ( virtual/blas ) - cuda? ( >=dev-util/nvidia-cuda-toolkit-6.5.14 ) - opencl? ( virtual/opencl ) - fftw? ( sci-libs/fftw:3.0 ) - hwloc? ( sys-apps/hwloc ) - lapack? ( virtual/lapack ) - lmfit? ( sci-libs/lmfit ) - mkl? ( sci-libs/mkl ) - mpi? ( virtual/mpi ) - ${PYTHON_DEPS} - " -BDEPEND="${CDEPEND} - virtual/pkgconfig - doc? ( - app-doc/doxygen - $(python_gen_cond_dep ' - dev-python/sphinx[${PYTHON_MULTI_USEDEP}] - ') - media-gfx/mscgen - media-gfx/graphviz - dev-texlive/texlive-latex - dev-texlive/texlive-latexextra - media-gfx/imagemagick - )" -RDEPEND="${CDEPEND}" - -REQUIRED_USE=" - || ( single-precision double-precision ) - cuda? ( single-precision ) - cuda? ( !opencl ) - mkl? ( !blas !fftw !lapack ) - ${PYTHON_REQUIRED_USE}" - -DOCS=( AUTHORS README ) - -RESTRICT="!test? ( test )" - -if [[ ${PV} != *9999 ]]; then - S="${WORKDIR}/${PN}-${PV/_/-}" -fi - -pkg_pretend() { - [[ $(gcc-version) == "4.1" ]] && die "gcc 4.1 is not supported by gromacs" - use openmp && ! tc-has-openmp && \ - die "Please switch to an openmp compatible compiler" -} - -src_unpack() { - if [[ ${PV} != *9999 ]]; then - default - else - git-r3_src_unpack - if use test; then - EGIT_REPO_URI="git://git.gromacs.org/regressiontests.git" \ - EGIT_BRANCH="${EGIT_BRANCH}" \ - EGIT_CHECKOUT_DIR="${WORKDIR}/regressiontests"\ - git-r3_src_unpack - fi - fi -} - -src_prepare() { - #notes/todos - # -on apple: there is framework support - - xdg_environment_reset #591952 - - cmake-utils_src_prepare - - use cuda && cuda_src_prepare - - GMX_DIRS="" - use single-precision && GMX_DIRS+=" float" - use double-precision && GMX_DIRS+=" double" - - if use test; then - for x in ${GMX_DIRS}; do - mkdir -p "${WORKDIR}/${P}_${x}" || die - cp -al "${WORKDIR}/regressiontests"* "${WORKDIR}/${P}_${x}/tests" || die - done - fi - - DOC_CONTENTS="Gromacs can use sci-chemistry/vmd to read additional file formats" - - # try to create policy for imagemagik - mkdir -p ${HOME}/.config/ImageMagick - cat >> ${HOME}/.config/ImageMagick/policy.xml <<- EOF - - - !ATTLIST policymap xmlns CDATA #FIXED ''> - - - ]> - - - - - - - - - EOF -} - -src_configure() { - local mycmakeargs_pre=( ) extra fft_opts=( ) - - #go from slowest to fastest acceleration - local acce="None" - use cpu_flags_x86_sse2 && acce="SSE2" - use cpu_flags_x86_sse4_1 && acce="SSE4.1" - use cpu_flags_x86_fma4 && acce="AVX_128_FMA" - use cpu_flags_x86_avx && acce="AVX_256" - use cpu_flags_x86_avx2 && acce="AVX2_256" - - #to create man pages, build tree binaries are executed (bug #398437) - [[ ${CHOST} = *-darwin* ]] && \ - extra+=" -DCMAKE_BUILD_WITH_INSTALL_RPATH=OFF" - - if use fftw; then - fft_opts=( -DGMX_FFT_LIBRARY=fftw3 ) - elif use mkl && has_version "=sci-libs/mkl-10*"; then - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="${MKLROOT}/include" - -DMKL_LIBRARIES="$(echo /opt/intel/mkl/10.0.5.025/lib/*/libmkl.so);$(echo /opt/intel/mkl/10.0.5.025/lib/*/libiomp*.so)" - ) - elif use mkl; then - local bits=$(get_libdir) - fft_opts=( -DGMX_FFT_LIBRARY=mkl - -DMKL_INCLUDE_DIR="$(echo /opt/intel/*/mkl/include)" - -DMKL_LIBRARIES="$(echo /opt/intel/*/mkl/lib/*${bits/lib}/libmkl_rt.so)" - ) - else - fft_opts=( -DGMX_FFT_LIBRARY=fftpack ) - fi - - if use lmfit; then - local lmfit_opts=( -DGMX_USE_LMFIT=EXTERNAL ) - else - local lmfit_opts=( -DGMX_USE_LMFIT=INTERNAL ) - fi - - mycmakeargs_pre+=( - "${fft_opts[@]}" - "${lmfit_opts[@]}" - -DGMX_X11=$(usex X) - -DGMX_EXTERNAL_BLAS=$(usex blas) - -DGMX_EXTERNAL_LAPACK=$(usex lapack) - -DGMX_OPENMP=$(usex openmp) - -DGMX_COOL_QUOTES=$(usex offensive) - -DGMX_USE_TNG=$(usex tng) - -DGMX_BUILD_MANUAL=$(usex doc) - -DGMX_HWLOC=$(usex hwloc) - -DGMX_DEFAULT_SUFFIX=off - -DGMX_SIMD="$acce" - -DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/" - -DBUILD_TESTING=$(usex test) - -DGMX_BUILD_UNITTESTS=$(usex test) - -DPYTHON_EXECUTABLE="${EPREFIX}/usr/bin/${EPYTHON}" - ${extra} - ) - - for x in ${GMX_DIRS}; do - einfo "Configuring for ${x} precision" - local suffix="" - #if we build single and double - double is suffixed - use double-precision && use single-precision && \ - [[ ${x} = "double" ]] && suffix="_d" - local p - [[ ${x} = "double" ]] && p="-DGMX_DOUBLE=ON" || p="-DGMX_DOUBLE=OFF" - local cuda=( "-DGMX_GPU=OFF" ) - [[ ${x} = "float" ]] && use cuda && \ - cuda=( "-DGMX_GPU=ON" ) - local opencl=( "-DGMX_USE_OPENCL=OFF" ) - use opencl && opencl=( "-DGMX_USE_OPENCL=ON" ) cuda=( "-DGMX_GPU=ON" ) - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_MPI=OFF - -DGMX_THREAD_MPI=$(usex threads) - -DGMXAPI=$(usex gmxapi) - "${opencl[@]}" - "${cuda[@]}" - "$(use test && echo -DREGRESSIONTEST_PATH="${WORKDIR}/${P}_${x}/tests")" - -DGMX_BINARY_SUFFIX="${suffix}" - -DGMX_LIBS_SUFFIX="${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}" cmake-utils_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}/gentoo_rules.cmake" || die - use mpi || continue - einfo "Configuring for ${x} precision with mpi" - mycmakeargs=( - ${mycmakeargs_pre[@]} ${p} - -DGMX_THREAD_MPI=OFF - -DGMX_MPI=ON - -DGMX_OPENMM=OFF - -DGMXAPI=OFF - "${opencl[@]}" - "${cuda[@]}" - -DGMX_BUILD_MDRUN_ONLY=ON - -DBUILD_SHARED_LIBS=OFF - -DGMX_BUILD_MANUAL=OFF - -DGMX_BINARY_SUFFIX="_mpi${suffix}" - -DGMX_LIBS_SUFFIX="_mpi${suffix}" - ) - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" CC="mpicc" cmake-utils_src_configure - [[ ${CHOST} != *-darwin* ]] || \ - sed -i '/SET(CMAKE_INSTALL_NAME_DIR/s/^/#/' "${WORKDIR}/${P}_${x}_mpi/gentoo_rules.cmake" || die - done -} - -src_compile() { - for x in ${GMX_DIRS}; do - einfo "Compiling for ${x} precision" - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile - # not 100% necessary for rel ebuilds as available from website - if use doc; then - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_compile manual - fi - use mpi || continue - einfo "Compiling for ${x} precision with mpi" - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi"\ - cmake-utils_src_compile - done -} - -src_test() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}"\ - cmake-utils_src_make check - done -} - -src_install() { - for x in ${GMX_DIRS}; do - BUILD_DIR="${WORKDIR}/${P}_${x}" \ - cmake-utils_src_install - if use doc; then - newdoc "${WORKDIR}/${P}_${x}"/docs/manual/gromacs.pdf "${PN}-manual-${PV}.pdf" - fi - use mpi || continue - BUILD_DIR="${WORKDIR}/${P}_${x}_mpi" \ - cmake-utils_src_install - done - - if use tng; then - insinto /usr/include/tng - doins src/external/tng_io/include/tng/*h - fi - # drop unneeded stuff - rm "${ED}"/usr/bin/GMXRC* || die - for x in "${ED}"/usr/bin/gmx-completion-*.bash ; do - local n=${x##*/gmx-completion-} - n="${n%.bash}" - cat "${ED}"/usr/bin/gmx-completion.bash "$x" > "${T}/${n}" || die - newbashcomp "${T}"/"${n}" "${n}" - done - rm "${ED}"/usr/bin/gmx-completion*.bash || die - readme.gentoo_create_doc -} - -pkg_postinst() { - einfo - einfo "Please read and cite:" - einfo "Gromacs 4, J. Chem. Theory Comput. 4, 435 (2008). " - einfo "https://dx.doi.org/10.1021/ct700301q" - einfo - readme.gentoo_print_elog -} diff --git a/sci-chemistry/molsketch/Manifest b/sci-chemistry/molsketch/Manifest index c7a1874bb71c..f995fab859e4 100644 --- a/sci-chemistry/molsketch/Manifest +++ b/sci-chemistry/molsketch/Manifest @@ -1,5 +1,5 @@ AUX molsketch-0.3.0-_DEFAULT_SOURCE.patch 661 BLAKE2B 48e877f41de2b27d1c6bbdac34d68893b58bf22e3d2ca8fa3e777f950f6906b100471b0a1287205e65bb5e97e9b3bd40b64377f513750ec039ebffdddbd0ea22 SHA512 9fd409ca55d5df0c61e84d3d9941f4855b7dcd32fd7521f24204570858dc6205c70ca4c645c5eee31bdc446a315e02081fa947677a4f22addce16ec4dad64c10 AUX molsketch-0.4.1-more-quotes.patch 478 BLAKE2B 857f6a6f2514a4322f2a178aed0232f6f18d06831fea72ac8bbfa2cb806cdb2f73f2daeb4e9b8326be9dbd96518047c24f2721c3509d1551d90cfa80ca0105a8 SHA512 015344abb4aaa7f214e4e8a7eebe1a7a8f4d43b8a76a9c5f984fc4c5cf8da450430330543fe69d481ceec25c5a59ee332439654fd4ce82ce080aa4883cc1d113 DIST Molsketch-0.4.1-src.tar.gz 1499842 BLAKE2B 22584f012e838037f9e23c16da6c63984604002884d279b2b6012d80eb08af9ee18b4d364fa29327572854fccad34840f97413b29b487cfbeb6496a2a8003d17 SHA512 263b088c2b8d01c1f13802b18aea6f6784580fe1a806de45b0e1ecd9f29024350e01a611bdeed1891938acc733a42746203d345d3be13ebaf4c309413e86bf26 -EBUILD molsketch-0.4.1-r1.ebuild 1383 BLAKE2B 58fa01d7f55eaf1394e2f44738b20395c9ca979076bf6ff32ae8db524f8d1d0b30e2da2a019e92d29de61e95d4077bc2aff47d8aa21b022fc20deeaab8ef3f86 SHA512 f41c9caa896b44939521a5badcf584de071bfd64c05524b8b1d7a9333a1579c83847a3f0151cd7c16cd213bf1739ac40a760638b92faac18e22d6d7d27e76256 +EBUILD molsketch-0.4.1-r1.ebuild 1244 BLAKE2B afd73d8fcbdaa7bad2a61d4df7d7ec8e064eb204d549339328ee077e2dc75bc03d800fa16c2674e50af96f59054d21718f9422020564f7a991df16990cd4b622 SHA512 5aed6b4c27ce78c50e7dd0d12cfd18179d58500ce6c166f86c44d0edaba15e155c27e72acb77be07b7a562059b75e7c1cb03390275075cf03b7d6395b31de9b5 MISC metadata.xml 609 BLAKE2B 07b5bc6ee3fbbbd071bac3959e4f42a6d38cb6dff2ca6e86f9d6e0108c9f3370dc1a99ea5b4a26b58769d45d064e85e9c0c5c6cacf980b68def32e7c63b1cf54 SHA512 34417299d583ff8a830dbe5e4898e999c3a4d72f11cc032f1274e12ad9dfb424d7d8eaaa2e5dac8efb748d7da68691e4ea1b4b1a426407b8dadc740ba109d61c diff --git a/sci-chemistry/molsketch/molsketch-0.4.1-r1.ebuild b/sci-chemistry/molsketch/molsketch-0.4.1-r1.ebuild index 87dc43370de6..5b997ba272bb 100644 --- a/sci-chemistry/molsketch/molsketch-0.4.1-r1.ebuild +++ b/sci-chemistry/molsketch/molsketch-0.4.1-r1.ebuild @@ -1,23 +1,18 @@ -# Copyright 1999-2019 Gentoo Authors +# Copyright 1999-2020 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 -EAPI=6 +EAPI=7 -CMAKE_MAKEFILE_GENERATOR=ninja - -inherit cmake-utils multilib qmake-utils - -MY_P=${P/m/M}-src +inherit cmake qmake-utils xdg-utils DESCRIPTION="A drawing tool for 2D molecular structures" HOMEPAGE="http://molsketch.sourceforge.net/" -SRC_URI="mirror://sourceforge/project/${PN}/Molsketch/Beryllium-7%20${PV}/${MY_P}.tar.gz" +SRC_URI="mirror://sourceforge/project/${PN}/Molsketch/Beryllium-7%20${PV}/${P^}-src.tar.gz" LICENSE="GPL-2" SLOT="0" KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" -IUSE="test" -RESTRICT="!test? ( test )" +IUSE="" DEPEND=" >=sci-chemistry/openbabel-2.2 @@ -26,35 +21,40 @@ DEPEND=" dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5 - " +" RDEPEND="${DEPEND}" -S=${WORKDIR}/${MY_P%%-src} +S="${WORKDIR}/${P^}" PATCHES=( "${FILESDIR}"/${PN}-0.3.0-_DEFAULT_SOURCE.patch "${FILESDIR}"/${P}-more-quotes.patch - ) +) src_prepare() { sed -e "/LIBRARY DESTINATION/ s/lib/$(get_libdir)/g" \ -i {obabeliface,libmolsketch/src}/CMakeLists.txt || die #351246 - sed -e "s:doc/molsketch:doc/${PF}:g" \ - -i molsketch/src/{CMakeLists.txt,mainwindow.cpp} || die - cmake-utils_src_prepare + cmake_src_prepare } src_configure() { local mycmakeargs=( - -DOPENBABEL2_INCLUDE_DIR="${EPREFIX}/usr/include/openbabel-2.0" - -DCMAKE_DISABLE_FIND_PACKAGE_KDE4=ON - -DENABLE_TESTS=$(usex test "ON" "OFF") + -DOPENBABEL2_INCLUDE_DIR="${EPREFIX}"/usr/include/openbabel-2.0 -DMSK_INSTALL_PREFIX=/usr + -DMSK_INSTALL_DOCS="${EPREFIX}"/usr/share/doc/${PF} ) - cmake-utils_src_configure + cmake_src_configure } src_install() { - cmake-utils_src_install + cmake_src_install dosym ${PN}-qt5 /usr/bin/${PN} } + +pkg_postinst() { + xdg_desktop_database_update +} + +pkg_postrm() { + xdg_desktop_database_update +} diff --git a/sci-chemistry/mopac7/Manifest b/sci-chemistry/mopac7/Manifest index 12b841f6f236..8ac390352af4 100644 --- a/sci-chemistry/mopac7/Manifest +++ b/sci-chemistry/mopac7/Manifest @@ -2,6 +2,6 @@ AUX Makefile 458 BLAKE2B dab61e16f1382f173c1f46b8bf1331cd27c5f26ad0d4a6ad9b13f29 DIST dcart.f 11044 BLAKE2B 7414804ecfab9a7cbddee664b85e6e2e8c1d8fe1e1f73d480dd1a387c5e349d26ec4ae1a37f27e38b7c051fcce2c1bdf77de12ec628298fd3edf79040a8a0c5a SHA512 788a184fd8419ff742e49c1a652d5ea093f9114dbe4f272665b8fb9eeac2afb7f7042628c288f2b81d0f54d8a7ef2f400490cd3aff39dda59a6d70a0deab5b80 DIST gmxmop.f 38956 BLAKE2B e411feca5104e91ae8fd2008de61d18cc214beb3b2a7aa09a80269fb935e27ba1b1cb89fa30eedbfc4f6c4734c22d932e57d5905c175ae9f56c4affee7b0ca04 SHA512 38bb2e5749c4d3c8c24f15682f72e40cb4edb6517c7916cecee1d21675b1870c0fe331ba2ec40312408dec473141e7742d1e155d4b64f1c2a25bfa4e11885194 DIST mopac7-1.15.tar.gz 764547 BLAKE2B 6e037862007221955d0ad65f3c002a3d2e461950a2bc0efac9d195cf1d9d856842d02bc380ce236c3d48f863a144875950f5c86f8f3ac936b8b098472f7f7a0d SHA512 e0ccd643caa6dbd7e156867530d79e50e10243f5e3b5f8bc57781e68e1daf26f2a0e6987fff00afe07eb0fcb98cbd9f01e4cfa5d20acc0d8ab3cca632968636e -EBUILD mopac7-1.15-r1.ebuild 1822 BLAKE2B c5c5c7e604fd56655037ec32fe2932517fa05f689899208ab550fa705f9f7c73db0c8254e9c8b7a888dda6740d9b2983fe33e3e33765c367a705f55aa43d3c5d SHA512 123957aaa90f52b0007224fb8a11c8e195da2e0e2f26cc0e7f54b92fa5dead330688e01057c3523efadff3f1f12b0c2ae83ed5945046602c8d7c6c2cf6eb2e39 +EBUILD mopac7-1.15-r1.ebuild 1817 BLAKE2B 2b3df9f719350adf9ee767fd99def28c0f63d8eda49253fbbd6c0d00c2c22109cefd45cf2d9f60bd2808f82c1d0840c3c43cc1cc698e1e0429214c3d16eedbf9 SHA512 f540feba5eacff866a1ead1d1d2cf81a5ac07759e2298010748cadb9c7b7cf1cbb869f38be3dfa4532e5b9c2aafafb90e57bf3c25a594998a2480a574a479fbf EBUILD mopac7-1.15.ebuild 2044 BLAKE2B c4fa6bd512e0006c179cd58a3584c1343d088b5ba95f434c133f145f26882711f47effdbe5fe6c3dad50e63d43a01d667ca934c427078bb5d6f083f9383cc7d5 SHA512 55135a37436fc479539a769b8d0dd7a604cf9fe522243fe5105b4eed6862efaa9c333ede5cdf87b58e49110d41e4d445e80de2c991d38b28529bb610666cc8c7 MISC metadata.xml 434 BLAKE2B 011dd4486a917b69a58d398027b3af606bae6a6ea2b470b2f3f3d15f64b6db46a8a77ae4a52d78249ac8917d1a25bcbbcb5af62bea6677c5d4b433e47e9a8356 SHA512 77b3e0b69436a4f199c5ae3d9382c9b6cf2049ffd98144a2dc291495de9e8daa9deb6141d77b917f6e29902ad862c9044e7661ca7f0ae5e4fc68983857b3f6f2 diff --git a/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild index 2a6b04bc3bba..1decbcf89b24 100644 --- a/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild +++ b/sci-chemistry/mopac7/mopac7-1.15-r1.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2015 Gentoo Foundation +# Copyright 1999-2020 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=5 @@ -14,7 +14,7 @@ SRC_URI=" LICENSE="public-domain" SLOT="0" -KEYWORDS="~amd64 ~ppc ~x86 ~amd64-linux" +KEYWORDS="amd64 ppc ~x86 ~amd64-linux" IUSE="gmxmopac7 static-libs" DEPEND="dev-libs/libf2c" diff --git a/sci-chemistry/mustang/Manifest b/sci-chemistry/mustang/Manifest index 2af76c571232..7c13d47c4a56 100644 --- a/sci-chemistry/mustang/Manifest +++ b/sci-chemistry/mustang/Manifest @@ -1,6 +1,4 @@ AUX mustang-3.2.1-gcc-4.7.patch 477 BLAKE2B 1e380b3b4bd96c61e316b7aa150f1e5e290dbb2e9d93876ef31adf6cdb482f5390eb630e34a4a1851bd7f5dfea5d93cadedbb320ad336f48fa87c8a4dbd8be81 SHA512 169e68335093d3400c3294a38246d5e9264f77bbaeab7c047318f8db5934cfed24ae5f0f421f2483e2c9fe8df1db40b8ab48c0dac1c20867f4119011b3e4f52e -DIST mustang_v3.2.1.tgz 161216 BLAKE2B 8e96ecc7a77eeb9729f4c7f050f8c088e7b57c8d6c9bf436efc173449157db40fe0ef826249fc006edd5b3d87fa8a7b49708f14e8768aba1f6e7ac243f3e0bbf SHA512 aee37bb77edbdc601cdc735db8602d0a3804065200df1b36b6956e74dfd5f85b554a655be1bfbe673aada1abd5e1aee1c0f59fb2ff0380bfcb725e38439d41ff DIST mustang_v3.2.2.tgz 141940 BLAKE2B b90b42df782bd1dbdb387d0d0ab42430c5212b439da84f56a33ca2c746c8937ae330dfb8d634e7d1c5ffd0f6959cd9e4be0efe8f569c452930a3481894c68ec5 SHA512 cb862f860f3cdb3349743c6005a29acc14cde5269df9d61f1100ffdc9a22c1d8e3dd46771371557b823724e79783f8fcb7356c63c6f0c0a09aac09bee407a26d -EBUILD mustang-3.2.1.ebuild 1052 BLAKE2B 7720a1fb8b6bf954d92b78086015970f8eb0aa58a44ac96bfa170f806ce73279d39062084c9bccbb385a9b486037b64b9961223e5f1aab66f6f73bbc194c6643 SHA512 3d39237989798c26ecfb5f398fdc9fd10c9199af5c9e443e780dbf5474b4c825e3beefb099755eefe79190301317a24928e9f8450521dbc13c10c11efe2b562c -EBUILD mustang-3.2.2.ebuild 1108 BLAKE2B 22deba62c20b3dac8e2c2dda37b08ad2ec6ff4351be6b3bc18140604e470beeed111d9cb9f65e3be0c3a29bec8343c288954e4bc845bf6f3e90021e4808428b2 SHA512 33ed04c0c7cdb999a17921b189b9bb41973334a65085b6bc9655dedbd7e125b838a0833d398c5da31b7b36e21ab4cdcded7329c56d58b1de1067f6faa54a0301 +EBUILD mustang-3.2.2.ebuild 1103 BLAKE2B 7320fe67ab0e48489cb59a35f44fa3a692bc15fac876c1db6869413f4f7eac419df28a5fb680008e9bcc978ca060912227c9f0f82f057e488e042ce87f732da0 SHA512 3a6cc607780bb4f2a95005867c06e4e24e84e559f356a25cda0586f3cd504af285f8f0d8b453ee6afa07fae52e0b277844d8f1a7e8312d5a8a747026527dd45b MISC metadata.xml 265 BLAKE2B d5a98b9309829a0486c4b8a4336c2d24a0fe34e926d52afd0cc87e16fcc887ca4c18851e58afb33866823121fa8f221a90e0d726dbd85552a4caf66cf03b7b4a SHA512 470f6c178e88c4e83afa46d5e901a45fc2427a779ae832df7fa2d6e25e9e8b4ce77cd3a8fe191e6242d6df3b673f0de6b4f90f1e147aa8b8dd566f18163cc73a diff --git a/sci-chemistry/mustang/mustang-3.2.1.ebuild b/sci-chemistry/mustang/mustang-3.2.1.ebuild deleted file mode 100644 index 47e67a964a4a..000000000000 --- a/sci-chemistry/mustang/mustang-3.2.1.ebuild +++ /dev/null @@ -1,48 +0,0 @@ -# Copyright 1999-2012 Gentoo Foundation -# Distributed under the terms of the GNU General Public License v2 - -EAPI=4 - -inherit eutils toolchain-funcs - -MY_PN="MUSTANG" -SRC_P="${PN}_v${PV}" -MY_P="${MY_PN}_v${PV}" - -DESCRIPTION="MUltiple STructural AligNment AlGorithm" -HOMEPAGE="http://www.csse.monash.edu.au/~karun/Site/mustang.html" -SRC_URI="http://www.csse.unimelb.edu.au/~arun/${PN}/${SRC_P}.tgz" - -LICENSE="BSD" -SLOT="0" -KEYWORDS="amd64 x86 ~amd64-linux ~x86-linux" -IUSE="" - -S="${WORKDIR}/${MY_P}" - -src_prepare() { - epatch "${FILESDIR}"/${P}-gcc-4.7.patch -} - -src_compile() { - emake \ - CPP=$(tc-getCXX) \ - CPPFLAGS="${CXXFLAGS}" \ - LDFLAGS="${LDFLAGS}" -} - -src_test() { - ./bin/${P} -f ./data/test/test_zf-CCHH || die -} - -src_install() { - newbin bin/${P} mustang - doman man/${PN}.1 - dodoc README -} - -pkg_postinst() { - elog "If you use this program for an academic paper, please cite:" - elog "Arun S. Konagurthu, James C. Whisstock, Peter J. Stuckey, and Arthur M. Lesk" - elog "Proteins: Structure, Function, and Bioinformatics. 64(3):559-574, Aug. 2006" -} diff --git a/sci-chemistry/mustang/mustang-3.2.2.ebuild b/sci-chemistry/mustang/mustang-3.2.2.ebuild index 9bbd00dc51c9..82f1f1deadec 100644 --- a/sci-chemistry/mustang/mustang-3.2.2.ebuild +++ b/sci-chemistry/mustang/mustang-3.2.2.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2015 Gentoo Foundation +# Copyright 1999-2020 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=5 @@ -15,7 +15,7 @@ SRC_URI="http://www.csse.monash.edu.au/~karun/${PN}/${PN}_v${PV}.tgz" LICENSE="BSD" SLOT="0" -KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-linux" +KEYWORDS="amd64 x86 ~amd64-linux ~x86-linux" IUSE="" S="${WORKDIR}/${MY_P}" diff --git a/sci-chemistry/votca-csg/Manifest b/sci-chemistry/votca-csg/Manifest index 9317d1c06bbf..1c180a2cb5aa 100644 --- a/sci-chemistry/votca-csg/Manifest +++ b/sci-chemistry/votca-csg/Manifest @@ -20,7 +20,7 @@ EBUILD votca-csg-1.4.1.ebuild 3204 BLAKE2B e447a6859d7ee4d722701f96634667529bd18 EBUILD votca-csg-1.4.ebuild 3200 BLAKE2B 041deefd8fc208525c636d00665f7ea70d0efafb78fa98a3437823fb550e6c39a29d33e94860c3d8f01dbbdb050dd568c63dc1099d4da620f9044545850f40d1 SHA512 939608311d071b6abf8cc26dd73c9713c41476772bb37b41fc77fb3a02672989664b8a06e5465b2825285c3365ad3d70879e5c24a1c698cbb3c8ab6d2341fe31 EBUILD votca-csg-1.5.1.ebuild 2552 BLAKE2B a64b31b3b6a9297b6ead93e9f5605ace929fecf98ee377eff17a0b529b9176fe5d251e9efb5dada1c7d29b144b7e89dcd95ff3c6921b7584f225f842bc93f94b SHA512 3d96fac05c344f0986597ec6ce50f07a19327113d3b02238df60ce28ab2788f91a224f9c70ecdaaf6cfe6206f00f8e86e4ad2dde1c68c5c0a32f5d20eee658cd EBUILD votca-csg-1.5.ebuild 2550 BLAKE2B 7fb2a4280fca23370169fbf04c3b9251065f06d56d7df29a26f3bbaf642e3296e400a23cc3c7524a830cee0dd881e598569c82bbcfacbec35198dd564d379828 SHA512 9516699dbfab66505053d701a31440ce0ca16484b6b0f60b072f6d5a54740449c90ea96461e08d598933dd7f7803278dbc4e19df381f5b57c541b9d3de90c9d5 -EBUILD votca-csg-1.6.ebuild 2358 BLAKE2B 5124239dade6f735c1f1da0071e30bf245728431a46f4361271d1eea9962249ff1bcc621db193f69ae04b61343aaafa01c64cfb4a131c6ce83b9135c5a7f39c5 SHA512 a8f2298c212299689a96d4a15e73b851725f45c6ad9fc20610a155625c5d58d1d462ba7c01fdd206fba8b43fe032b65f992ee58107e1245565cb482f8507d6ac +EBUILD votca-csg-1.6.ebuild 2362 BLAKE2B f3ebb73d4522cce0955e8dd2f3287641444c8a87fde1dc061df6248ff86d57b0e5d97f96cf0dc501d99aefded328db787b81a6d5be779a4b9a5a79d2491fa132 SHA512 0e1091a8c1f71efa1b23a49a1b0c486ccd61d5004bbe608a2987d3b43a3a59891acbfcdf6ebd69f603fcdecb16393d9694938946418ecbdc959b617a96bc87eb EBUILD votca-csg-1.6_rc1.ebuild 2358 BLAKE2B 5124239dade6f735c1f1da0071e30bf245728431a46f4361271d1eea9962249ff1bcc621db193f69ae04b61343aaafa01c64cfb4a131c6ce83b9135c5a7f39c5 SHA512 a8f2298c212299689a96d4a15e73b851725f45c6ad9fc20610a155625c5d58d1d462ba7c01fdd206fba8b43fe032b65f992ee58107e1245565cb482f8507d6ac EBUILD votca-csg-9999.ebuild 2358 BLAKE2B 5124239dade6f735c1f1da0071e30bf245728431a46f4361271d1eea9962249ff1bcc621db193f69ae04b61343aaafa01c64cfb4a131c6ce83b9135c5a7f39c5 SHA512 a8f2298c212299689a96d4a15e73b851725f45c6ad9fc20610a155625c5d58d1d462ba7c01fdd206fba8b43fe032b65f992ee58107e1245565cb482f8507d6ac MISC metadata.xml 676 BLAKE2B b3f2e43f5cb505876216b0a329410c9cef1b44a9bbd7e1c61faa4acd00dbe87ea0cebb00ed78dc00b9e1d2b08b95e3c40d25fecc0738c992a3f933e430f94e2b SHA512 14ecd498eeeed1576923d8da9bc5dc98e47c1d162173b7f2419ad367fa84e227555bd0365709be8a456dc5388ea6fa6734fa7df3c82fd4efcd1cf3460c7e12a1 diff --git a/sci-chemistry/votca-csg/votca-csg-1.6.ebuild b/sci-chemistry/votca-csg/votca-csg-1.6.ebuild index 0e02baa215a8..9bf490211948 100644 --- a/sci-chemistry/votca-csg/votca-csg-1.6.ebuild +++ b/sci-chemistry/votca-csg/votca-csg-1.6.ebuild @@ -13,12 +13,12 @@ if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz doc? ( https://github.com/${PN/-//}-manual/releases/download/v${PV}/${PN}-manual-${PV}.pdf ) examples? ( https://github.com/${PN/-//}-tutorials/archive/v${PV}.tar.gz -> ${PN}-tutorials-${PV}.tar.gz )" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" S="${WORKDIR}/${P#votca-}" else inherit git-r3 EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" + KEYWORDS="amd64" PDEPEND="${PDEPEND} doc? ( ~app-doc/${PN}-manual-${PV} )" fi diff --git a/sci-chemistry/votca-csgapps/Manifest b/sci-chemistry/votca-csgapps/Manifest index 043cda18ce08..e2d09c71dd79 100644 --- a/sci-chemistry/votca-csgapps/Manifest +++ b/sci-chemistry/votca-csgapps/Manifest @@ -8,7 +8,7 @@ EBUILD votca-csgapps-1.4.1.ebuild 653 BLAKE2B 208ae3538fcf42296a4a1077d222a9d6f7 EBUILD votca-csgapps-1.4.ebuild 649 BLAKE2B 4b219583f5d5a1f7f4ed7635b4fedce2619d6a0b13bcab7bde2f88cf177a9478fefcb71974deacc09eded4f278ae27c95bd2aa387c79ad4ae2268c2ff0f40a94 SHA512 b6400f2a28ce0c2953495c00aeaab0bfd15c52df28a5e6575b0f568c9a777678495b591cbce58fa61e1d54149fa3f684c6f9f99aaa82127e2eedcc67f6259ed8 EBUILD votca-csgapps-1.5.1.ebuild 668 BLAKE2B c1a715dcf42281b13819c20b51fc0c16f0435059e4f1dcfe83babd15eda4dc179d50ffe4a6252cd3155aec9545f2e5fc3bba728e2a6f739097422f5c6d94f247 SHA512 23d3ed6be1ea715a367f6203c9431598068ec7b1494865e594a67bfc55bc0f65e86914ad04cff7eff5a9e83fb79cae46fb4abd7997752a1a72dd90a68e173f97 EBUILD votca-csgapps-1.5.ebuild 666 BLAKE2B de904c4c69f9b223466bc97f646a861a5e1ff64d061389a1a1ac845e7351f9626226354c7c080d7a52ef5db2eddf397b2bf48ce042e168a881cb12da14338333 SHA512 e768e56d45d9e8b4ce2c01358b9de4b876a7a4149947445d388a4a1cffb6ac6882b17cdd794b17eee7abdb75d34c4e108f399c28fbca5ae0b11bbe5d57e07202 -EBUILD votca-csgapps-1.6.ebuild 665 BLAKE2B 893814bcc1e8413a5c6454c32092aa51e3633f2917aedf47bc928c603554acf064a299208e9a1c8cf58437cebdee00f6d07fd30424540081ef3d0c7f2636d8d0 SHA512 a32d204985dd20ef8389cbfd44f6e45d44542480d0593ddaa17d5976e193db687f26d1e818251325c939552c7e9a1c1f95ec20ca952834cc4a4ca6c4836ea2b7 +EBUILD votca-csgapps-1.6.ebuild 669 BLAKE2B b24c7f6916662d353d3e12092910135e3636b2b1af3c71a3fce67b08d5e07163d9c92aa17c40651e551821ff607fef74b699e335d0617a8118acedc11c9a75d9 SHA512 ca0b60c3a9312b908fc1409fdc856bc50adb7044e3a6180b634b9c211d7000df22d804646d253219643e094f04142da0730558f625bb1bacb142f62bcfed9c4e EBUILD votca-csgapps-1.6_rc1.ebuild 665 BLAKE2B 893814bcc1e8413a5c6454c32092aa51e3633f2917aedf47bc928c603554acf064a299208e9a1c8cf58437cebdee00f6d07fd30424540081ef3d0c7f2636d8d0 SHA512 a32d204985dd20ef8389cbfd44f6e45d44542480d0593ddaa17d5976e193db687f26d1e818251325c939552c7e9a1c1f95ec20ca952834cc4a4ca6c4836ea2b7 EBUILD votca-csgapps-9999.ebuild 665 BLAKE2B 893814bcc1e8413a5c6454c32092aa51e3633f2917aedf47bc928c603554acf064a299208e9a1c8cf58437cebdee00f6d07fd30424540081ef3d0c7f2636d8d0 SHA512 a32d204985dd20ef8389cbfd44f6e45d44542480d0593ddaa17d5976e193db687f26d1e818251325c939552c7e9a1c1f95ec20ca952834cc4a4ca6c4836ea2b7 MISC metadata.xml 457 BLAKE2B 9d392be6c061ebd3d975308065fcdec4ee061268f4b8b79e122b183d2e4f7259fdb9e165b8b3f030f1edbbc4f112757b1de7a50929ac112d5633143f9585699a SHA512 42a8ccad09d35dd4677b70005606582207747ae39d62a7ea75e2f5de28f887fee4265c8ae3b38e5cdb3017cc84c8902e2a525ae31fa5dd0aa00369e9b428f563 diff --git a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild index 463cba8e0e38..4ba5c5475010 100644 --- a/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild +++ b/sci-chemistry/votca-csgapps/votca-csgapps-1.6.ebuild @@ -9,12 +9,12 @@ inherit cmake-utils if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" S="${WORKDIR}/${P#votca-}" else inherit git-r3 EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" + KEYWORDS="amd64" fi DESCRIPTION="Extra applications for votca-csg" diff --git a/sci-chemistry/votca-xtp/Manifest b/sci-chemistry/votca-xtp/Manifest index 47542865f83e..22ca06585de3 100644 --- a/sci-chemistry/votca-xtp/Manifest +++ b/sci-chemistry/votca-xtp/Manifest @@ -12,7 +12,7 @@ EBUILD votca-xtp-1.4.1.ebuild 1622 BLAKE2B 1358e16a21b653584fefdf8eb673744f18ba7 EBUILD votca-xtp-1.4.ebuild 1618 BLAKE2B bab1c2d4cd442bc2208f87ff16ed1218aaf6c34ccb229c63d9de14086055684ee9440102b0c9a5bf807ddad69d22ee1b680120f493f18891e8719211509a418f SHA512 affe412a6c4cb8139530d559ae4c12d519eb6b9190075743ed7806c2975a4647f48282893d71b4bef3477b0d35ee07815e416c33095be819967d235c9623a48a EBUILD votca-xtp-1.5.1.ebuild 1628 BLAKE2B a89ea389a31edce013d2e41eca4a0a818fd3f0b359aa9e770ecf3e04089b99063106d8b20562b36ad83fdc318c6cc6ffc119a589d995db08175e704ff7ce53f1 SHA512 a90fd6523ef6d42af25b99509718511cf0303bef2e0b083b6e4e8cbb5160bf1cc802b0e60a682c7bd1301f5b17cbaf78c2d2e593d2528f9c24b5f6c3c1aa984f EBUILD votca-xtp-1.5.ebuild 1626 BLAKE2B 15b3e63d11348ac376e15769b6106c98144a0ce88bbc7149fcf98bede2f7a29ee4ea066cea67fadf14e60e6dbc6745de4bffa4cf11d6ce6f08d5631fad0af347 SHA512 ac39f8f262a40683ff267dd13ea17cdfb9bd3ba62d698e8e20c98ee1adce53bd002a10dd7805a4ba419ca80a4a3ffd0b3b5c8f9e4b040182eaa6ffd069df114e -EBUILD votca-xtp-1.6.ebuild 981 BLAKE2B 029f87e4554e2d353b5ce31f3901b5d18ae56ae4165878066e93d2de5f4ff4c65b9532be077127ec4e605b22ff0c765b841a6f9978cc7e503e50554b0e7ff7b7 SHA512 e2d58abe5b8f8d6b3e2a696a0b0a0f7b27f0af4a88d00d2fc59053dbccd9b7fa840579a5bc3b854bcdf3ce9266d10bacd962d4bada0b5ed325e0074c2d873d3d +EBUILD votca-xtp-1.6.ebuild 985 BLAKE2B c6ea7437abcc76329adb154e4b44cea93ba995806adb256ca5202a5def1d93b6ea5e26d5b1e4dc448a2e0133ae61467e4dece925a72f606b2e9660c1d19f4353 SHA512 20fb591b48b726464c2a96938f65ad4e8583b8c258195e9ad86ea192bbb932322e514f014c8b5c9fb0dea49fcb0169efd10f2c9d4211e1336522d3ca25e13a1f EBUILD votca-xtp-1.6_rc1.ebuild 981 BLAKE2B 029f87e4554e2d353b5ce31f3901b5d18ae56ae4165878066e93d2de5f4ff4c65b9532be077127ec4e605b22ff0c765b841a6f9978cc7e503e50554b0e7ff7b7 SHA512 e2d58abe5b8f8d6b3e2a696a0b0a0f7b27f0af4a88d00d2fc59053dbccd9b7fa840579a5bc3b854bcdf3ce9266d10bacd962d4bada0b5ed325e0074c2d873d3d EBUILD votca-xtp-9999.ebuild 981 BLAKE2B 029f87e4554e2d353b5ce31f3901b5d18ae56ae4165878066e93d2de5f4ff4c65b9532be077127ec4e605b22ff0c765b841a6f9978cc7e503e50554b0e7ff7b7 SHA512 e2d58abe5b8f8d6b3e2a696a0b0a0f7b27f0af4a88d00d2fc59053dbccd9b7fa840579a5bc3b854bcdf3ce9266d10bacd962d4bada0b5ed325e0074c2d873d3d MISC metadata.xml 453 BLAKE2B 51ee11d9c55f15fd0382a7c422d1c12364901a5ac257f57d04b91b8ca77acf9c1eb709879bfc6042b577961352cbc4e31b01ece3a8c650eaffa9b4ebc6d385fb SHA512 892c8f84df6bd19e969b372def9a485be9121d8f7ab410b532529980298e57d0705f73fac409d8f251449cf2119dd3f28133e08d21d0e73b27d5ec0e9a3f205e diff --git a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild b/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild index 9e3b8ca0fa6d..cf0e82016729 100644 --- a/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild +++ b/sci-chemistry/votca-xtp/votca-xtp-1.6.ebuild @@ -10,12 +10,12 @@ inherit bash-completion-r1 cmake-utils multilib IUSE="" if [ "${PV}" != "9999" ]; then SRC_URI="https://github.com/${PN/-//}/archive/v${PV}.tar.gz -> ${P}.tar.gz" - KEYWORDS="~amd64 ~x86 ~amd64-linux ~x86-macos" + KEYWORDS="amd64 ~x86 ~amd64-linux ~x86-macos" S="${WORKDIR}/${P#votca-}" else inherit git-r3 EGIT_REPO_URI="https://github.com/${PN/-//}.git" - KEYWORDS="" + KEYWORDS="amd64" fi DESCRIPTION="Votca excitation and charge properties module" -- cgit v1.2.3