diff options
| -rw-r--r-- | sci-chemistry/nwchem/ChangeLog | 9 | ||||
| -rw-r--r-- | sci-chemistry/nwchem/Manifest | 2 | ||||
| -rw-r--r-- | sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild (renamed from sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild) | 9 |
3 files changed, 15 insertions, 5 deletions
diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog index c88a1d315..21a81b95b 100644 --- a/sci-chemistry/nwchem/ChangeLog +++ b/sci-chemistry/nwchem/ChangeLog @@ -1,7 +1,14 @@ # ChangeLog for sci-chemistry/nwchem -# Copyright 1999-2014 Gentoo Foundation; Distributed under the GPL v2 +# Copyright 1999-2015 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*nwchem-6.5_p26243-r4 (05 Jan 2015) + + 05 Jan 2015; Honza Macháček <Hloupy.Honza@centrum.cz> + -nwchem-6.5_p26243-r3.ebuild, +nwchem-6.5_p26243-r4.ebuild: + 2 new upstream patches added, USE_NOIO unset (disables semidirect + calculations, introduced by mistake) + *nwchem-6.5_p26243-r3 (17 Dec 2014) 17 Dec 2014; Honza Macháček <Hloupy.Honza@centrum.cz> diff --git a/sci-chemistry/nwchem/Manifest b/sci-chemistry/nwchem/Manifest index 6eedf79b4..ecc60f078 100644 --- a/sci-chemistry/nwchem/Manifest +++ b/sci-chemistry/nwchem/Manifest @@ -2,10 +2,12 @@ DIST Bcast_ccsd.patch.gz 591 SHA256 03e0d06033a02be4f1eb659212744c822041d4619b38 DIST Elpa_syncs.patch.gz 554 SHA256 ce5c45cf83d84e0a95266e667808e6e40df82e649db3b9faeb556f1e3724b8df SHA512 c6b6a11dbd40ec4ccd8e230cfd33f2667122c05572deb693ee5c516f0a7dfdefcca0bae8aef518b9cd88ce0a1aec413d3518cf29d14c0f91afdd3024ef9fd506 WHIRLPOOL 21c78a2041f5bd25475b4589c9bbef47aa98a18e7a313cea127530f21cff9f54bdecdd2b53e02e4fd991bb6f19a3399df527af2d289284070dde133aab2ca952 DIST Hbar.patch.gz 458 SHA256 6058010a77bc7d0bf7468dde49d7905863f2550b282abee4cceef901481272a7 SHA512 595d5250dd3d462e9d2e0b385a3b41ac828da0792e19606b0365f27b47c839e81ff16cdae590f91f48fa0ac52a4dfcee1c4929bd9054651ee27f9e7c3bf54dbc WHIRLPOOL 691ecac56d8ef8bfd377df40429e484d232b82ee28c0b546bb379d6120e00b54c408f55ccc3340e612759d1e4d72f2933f0ec40d3655ae94be03f9db3e925124 DIST Hnd_giaxyz_noinline.patch.gz 368 SHA256 4e89a383ebd0cc87b3de03133f4a0537de799e1ae938f82a6460632e324aeeb1 SHA512 a798412821e35fb3be28ff2df59ce578506635532b08f0f247bae39c85f1c0c912e5205f201f94407d9e3360e66bfb98119596bacc693165fc2b6924800c283c WHIRLPOOL f424a9773dfc45f8f6597dd5162bb10283e3b1e38b12b557089b925fa45aae02c0e988eb0785a1c7cbb5f6883df8767042e195037cc50f6a29e6cb033e5ff342 +DIST Ifort15_fpp_offload.patch.gz 1326 SHA256 907d86049b085bc4c2b9cb2e2554fba94e54e0cb2e380f9d4c5c6ea483c16915 SHA512 fd5559b334fd14006ef984157e22c7fb5297cad7bb29d5696dfe6eb458ba6822b3c2972b8e83e87375091dac4dc18863dd4a817e8b1a64f720de6af99d34aa19 WHIRLPOOL e9a09b91a9ecc0f186bc53bb345bd35d9a0cbb8e145eb95c69a523d55b633ff38a3791b8b106d9855b09381cf400e72bb36be11af37e337928b9fa2f3e8b9917 DIST Makefile_gcc4x.patch.gz 1493 SHA256 c548c64eab196ef7aabd473379ec56c879c5a6e9e9a4d31c6503279a72094839 SHA512 35d46f78da48519ccf21b8853bfc32b958419a600ef7897135f52bc8f7dcfe733883f6600cfd88e75a8c68c3fe9fb0f6302493889df7fbc84f1dd7be29929136 WHIRLPOOL 70b7431fb11f8da971de52a4cba985548da1fa388859cf784016fc646e49d00cedf2918c9a7c47f29239b514220f47837bddff6aaa3762c5afd2c69a68bb18cb DIST Nwchem-6.3.revision2-src.2013-10-17.tar.gz 112262489 SHA256 6a6adf068d559be1ab1bf0addc6b8aa65dbb746b8716a913f5f1bb2eb16f1718 SHA512 28b812b62bba464e6a9c76ccae17145b42ab92c460cc4372bfb6e5d48db0b618d06e778bd2f4787ffcb2d95e60e869af60739181b2f334430592764b41e5f988 WHIRLPOOL 75d4053711fcd1f69c9b3813ed00fe492aa918e75c11c60a7fb67b202bd0dfe410e80d4c7f5423ef76f4a8472db809bd91c4218159087255b495908b4be32b4b DIST Nwchem-6.5.revision26243-src.2014-09-10.tar.gz 131069464 SHA256 9af6d7d7424809785f5a833b49d526cb3e8b5703a9e061a52e426532c48f8c75 SHA512 d4e22819bc40b3bda915dd64c68434f162ad1abccf854a480feb083858a6c8c6b9ef3347e1c5c247149347ecbb2c6dc8d4e70127b90e3b18c08d2cbf16c90843 WHIRLPOOL 9e4f7c624dc62a3e38bdac83197ca8f5d63a4625516e194211aef44f253711e1b095b5f5cbb09b3ea13448714ef2aaafd3ac1edd65f61c71dc2a3513ccc00916 DIST Parallelmpi.patch.gz 216 SHA256 d30de8a7027bd5ea7672ad1fa63711a3cfc5cb118f878bc5308a142319d31420 SHA512 21d9020f77814056d3690dca71783e635a4eb951785cf12addc1ff4082b582c82399eb3c3f4f01892d5249fc30a8de1a9a18c1bf37841957bfc924d579f8f7ea WHIRLPOOL 12ac85104503ad5a14b2b67cf727ac8cd16d19311a1100e8aee612bdf1dcacc8e606b3be10c464daaf3681f22b141fd31019cfc5ed84ed5e89e33b2985c89554 DIST Tcenxtask.patch.gz 1556 SHA256 6b3f713024fec9a41bd7738e3cd6d31731d17a3b59a02d9a484e0a2408fcb9ca SHA512 9e11a2566c20b07a458cbd0ebe58e006b3ef04831625f3b88e38d20570945ff5138c18f148491bf890f8431699af3c180d948fe6677acf82d557c44e9a7384b5 WHIRLPOOL 8d0923a1789845be126e569a4a17703e2fda4aed9a9d2e9472d62968c9c40c38af8c40f35033bd4d644077da5ae8218c38d8ddfa82ef6313d67bfd6a5888f249 +DIST Texas_iorb.patch.gz 378 SHA256 0caab84a2b9628a65232c24364c45ab29dd8637b0b29b15e1d089005eda20745 SHA512 9dc89172999606245e899a884aac073ebd40a102ba6e4164b0e548ad6cc3b37d5744b70896309c2e53871694aeb63b231b90b12e32c019ec84547b2b12e9c2f2 WHIRLPOOL 50ae525f445b4091174171fd69152a967ac48ed9ad1d0a70a9e034de27bed78ca5c7f83d9ef042ad2d19ec3b8c342cb18ee0c9d931a9d34878aa5f7779ed9702 DIST Util_md_sockets.patch.gz 324 SHA256 843d0d9152a3d3735557a8710ae8c6a260732a2b8e0d9ed823bbd430efff44ee SHA512 743ae8d7cdbe6612a26a10ce845003abab08c1704956940bccf249d00c1d07cf169cfb3cf648c209d5c1dc564abfeddeb8d216259f463c0d564f617c099f5e82 WHIRLPOOL cedf1d8253fb085bb6851effe25e230965cc6690441c865344f10d01e2966687753375fa3e69475378ec495c3ba85d4539417e07f2e61597060730e9f63b8f0d DIST Xlmpoles_ifort15.patch.gz 256 SHA256 ae957064165afe8abcfeb580146b59b8ca680a7a5f528402047b3f8672c1e131 SHA512 f770263a22d5f680c92d52a521ddbd748633dcdf125fe75f353d70d4557fe4c8f0c25ad07e05d8452124f78523552bb87446bff10532cfccc5bc2ce941aac855 WHIRLPOOL f97940620e05d8439119e78c2ba46ea5ebae33c16b69e6bb334cf19156573a21cf0a2c8271bc76ebf3c3e27b9b0d43239d5884fccac004b7ce4a80ac5a6f5e42 diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild index 77dfb138f..f740f4ae7 100644 --- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r3.ebuild +++ b/sci-chemistry/nwchem/nwchem-6.5_p26243-r4.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2014 Gentoo Foundation +# Copyright 1999-2015 Gentoo Foundation # Distributed under the terms of the GNU General Public License v2 # $Header: $ @@ -21,7 +21,9 @@ SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src. http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz - http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz" + http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz + http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz + http://www.nwchem-sw.org/images/Texas_iorb.patch.gz" LICENSE="ECL-2.0" SLOT="0" @@ -107,7 +109,7 @@ src_unpack() { src_prepare() { pushd "${S}"/src - for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 + for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb do epatch "${WORKDIR}"/"${p}.patch" done cd NWints/hondo @@ -137,7 +139,6 @@ src_prepare() { src_compile() { export NWCHEM_LONG_PATHS=Y - export USE_NOIO=TRUE use openmp && export USE_OPENMP=1 export USE_MPI=y export USE_MPIF=y |