diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/Manifest.gz | bin | 8198 -> 8199 bytes | |||
| -rw-r--r-- | sci-chemistry/gromacs/Manifest | 8 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2025.0.ebuild | 2 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-2025.9999.ebuild | 2 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/gromacs-9999.ebuild | 2 | ||||
| -rw-r--r-- | sci-chemistry/gromacs/metadata.xml | 2 | ||||
| -rw-r--r-- | sci-chemistry/modeller/Manifest | 2 | ||||
| -rw-r--r-- | sci-chemistry/modeller/modeller-10.5.ebuild | 5 |
8 files changed, 12 insertions, 11 deletions
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz Binary files differindex bfce1aa5aa2c..270b2a033cd6 100644 --- a/sci-chemistry/Manifest.gz +++ b/sci-chemistry/Manifest.gz diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest index 983d1f784157..e0d44c8ee6cb 100644 --- a/sci-chemistry/gromacs/Manifest +++ b/sci-chemistry/gromacs/Manifest @@ -15,7 +15,7 @@ EBUILD gromacs-2023.5.ebuild 9808 BLAKE2B bd101d7a3f09f383cec52c396e6e0edc4e6c29 EBUILD gromacs-2024.3.ebuild 9861 BLAKE2B 631036fb1ce3f090d0c863a0c95db19e37464cbbd8dd0cee4e60dcfc9b13630313bcf63450aab6521927abd618f4fe315a8451110ef9e86a479ee95a913f19f7 SHA512 fcfa45fcd35f443582f74220bfb5d8556858ddeba9f2105d072ab8da95133a4445ac13d469147a44326377d1a9bd9bd843e907d1a42e7bd99f81752f4409083a EBUILD gromacs-2024.5.ebuild 9861 BLAKE2B 631036fb1ce3f090d0c863a0c95db19e37464cbbd8dd0cee4e60dcfc9b13630313bcf63450aab6521927abd618f4fe315a8451110ef9e86a479ee95a913f19f7 SHA512 fcfa45fcd35f443582f74220bfb5d8556858ddeba9f2105d072ab8da95133a4445ac13d469147a44326377d1a9bd9bd843e907d1a42e7bd99f81752f4409083a EBUILD gromacs-2024.9999.ebuild 9817 BLAKE2B abce03519bf538e5fc7db11912b1beceafc49cfdcaba1dc9d4cc7ad6a69337789f875105b65da1cef86558f43fbdcdcae27d092825efba7b02a9b9d9644afc58 SHA512 890cc415cb0176772349650c5d90f1e3b93361bafbdb958661253bf84ee2794290566edf661ec0ea0e690872b414cd763be2f0468f82a7410d4090000c6d6221 -EBUILD gromacs-2025.0.ebuild 10377 BLAKE2B 3d8a2261820dc088d95fec9c1a369fef0b31ac3611cc61d4ff3bb956e4b1de62e02f1592e7b94965e0e7eae08853155fab76c9de61799ac7881aefc916473982 SHA512 52e6668de5226b74748d438168349f8486740cf622f8d79e9da53b32fc90fe1bd60257a89c7e8739b6fb0e5221b191d5816e69ea231c277df86802b4c5facfb7 -EBUILD gromacs-2025.9999.ebuild 10377 BLAKE2B 3d8a2261820dc088d95fec9c1a369fef0b31ac3611cc61d4ff3bb956e4b1de62e02f1592e7b94965e0e7eae08853155fab76c9de61799ac7881aefc916473982 SHA512 52e6668de5226b74748d438168349f8486740cf622f8d79e9da53b32fc90fe1bd60257a89c7e8739b6fb0e5221b191d5816e69ea231c277df86802b4c5facfb7 -EBUILD gromacs-9999.ebuild 10416 BLAKE2B c003d320a517be12b467936ecdbf1715186d42732cfd7ebe1da61baf94589260a43335102f04a9bcf225f91c069f091837f671b6d0b20e9edc09469902114153 SHA512 3409ee8db0cf2988029d2b92593ce7566b72b1f61c79b9d8e2de026ecd2538bde3a84291eaf2734d695fb324be34864add01552a10f5c8a4b897bb55fdc54589 -MISC metadata.xml 1394 BLAKE2B d387fba17fee85119e42ff18968f18d26bcbf5997361b4b1e93eeea1a8df54a9173b614f7d315000ecd0e4fa247becfb1236697825c0579fa7dcaff51a8185e5 SHA512 f8d9ebc33ad1f391dde1b7e056ad9b7860a902b805363c988962743cd4f37af69a0b1acd3323a95b9740ded0abf20904895605d78fecebdf94a4562ccd3ab9e8 +EBUILD gromacs-2025.0.ebuild 10375 BLAKE2B 5733ffb7cf3ca523ea0e47b8f3105a1315c98880fd2c7454dd35f5555de0b5a8a63c54a157b7446e94f478bf833bcf6ef24cf53cb01435654565ec2311a70142 SHA512 d2d1d33b56fbfc69481b01eb2954671aa8af20b057d8ecdf2a81c3acef26a1e56a37d9d53313f97d8f9ea6ca3b8e603f035217d4d7d0ef8974e0224f66ffe83a +EBUILD gromacs-2025.9999.ebuild 10375 BLAKE2B 5733ffb7cf3ca523ea0e47b8f3105a1315c98880fd2c7454dd35f5555de0b5a8a63c54a157b7446e94f478bf833bcf6ef24cf53cb01435654565ec2311a70142 SHA512 d2d1d33b56fbfc69481b01eb2954671aa8af20b057d8ecdf2a81c3acef26a1e56a37d9d53313f97d8f9ea6ca3b8e603f035217d4d7d0ef8974e0224f66ffe83a +EBUILD gromacs-9999.ebuild 10414 BLAKE2B 25b431748592650985d87994a47b7b210ef6906eecd6b324c6053f2103ce52e8de0084559039adbf9bd76121a4a4f736410e81c2ca0d94d4414cbdd633661d64 SHA512 b98dc55bb0d7ad90de6a7ab9329d7c883a48568c9a3d8e4c90f5eb19139cf4613f258e485385eda93205cfae9d35bd85749ed0a1b955c9883052c38fd237a869 +MISC metadata.xml 1392 BLAKE2B 675b9b5aa7db0f4d3dccc42c8f35fe106614a20b54193c8e5614479e38938bedd421541c6f0c90f4c44575b218e861d2442b4f313e7bb946d8e4c65c45bcf5b0 SHA512 72d0797179ace84dcffae4da809748c9ad1f7657f71f0a9ca821d7e281ae6719202b4c083dc20da2dc8ee345613da0682cb3df6c3926c07c9bfdc522b2a7f385 diff --git a/sci-chemistry/gromacs/gromacs-2025.0.ebuild b/sci-chemistry/gromacs/gromacs-2025.0.ebuild index ea299e483a56..8cff5c057efa 100644 --- a/sci-chemistry/gromacs/gromacs-2025.0.ebuild +++ b/sci-chemistry/gromacs/gromacs-2025.0.ebuild @@ -55,7 +55,7 @@ CDEPEND=" lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) - nnpot? ( sci-libs/caffe2[cuda=,opencl=] ) + nnpot? ( sci-ml/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} diff --git a/sci-chemistry/gromacs/gromacs-2025.9999.ebuild b/sci-chemistry/gromacs/gromacs-2025.9999.ebuild index ea299e483a56..8cff5c057efa 100644 --- a/sci-chemistry/gromacs/gromacs-2025.9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-2025.9999.ebuild @@ -55,7 +55,7 @@ CDEPEND=" lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) - nnpot? ( sci-libs/caffe2[cuda=,opencl=] ) + nnpot? ( sci-ml/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} diff --git a/sci-chemistry/gromacs/gromacs-9999.ebuild b/sci-chemistry/gromacs/gromacs-9999.ebuild index 834cbde74d22..0ba977773a31 100644 --- a/sci-chemistry/gromacs/gromacs-9999.ebuild +++ b/sci-chemistry/gromacs/gromacs-9999.ebuild @@ -56,7 +56,7 @@ CDEPEND=" lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) - nnpot? ( sci-libs/caffe2[cuda=,opencl=] ) + nnpot? ( sci-ml/caffe2[cuda=,opencl=] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= ${PYTHON_DEPS} diff --git a/sci-chemistry/gromacs/metadata.xml b/sci-chemistry/gromacs/metadata.xml index 43c6b2799b5c..c9f06ca19ba2 100644 --- a/sci-chemistry/gromacs/metadata.xml +++ b/sci-chemistry/gromacs/metadata.xml @@ -18,7 +18,7 @@ <flag name="gmxapi">Add support for gmxapi library</flag> <flag name="gmxapi-legacy">Enable installing lagacy headers</flag> <flag name="hwloc">Enable HWLoc lib support</flag> - <flag name="nnpot">Allow to use <pkg>sci-libs/caffe2</pkg> for NN Potentials</flag> + <flag name="nnpot">Allow to use <pkg>sci-ml/caffe2</pkg> for NN Potentials</flag> <flag name="opencl">Enable opencl non-bonded kernels</flag> <flag name="single-precision">Single precision version of gromacs (default)</flag> <flag name="tng">Enable new trajectory format - tng</flag> diff --git a/sci-chemistry/modeller/Manifest b/sci-chemistry/modeller/Manifest index 07dd49e6424d..77f525a56030 100644 --- a/sci-chemistry/modeller/Manifest +++ b/sci-chemistry/modeller/Manifest @@ -1,4 +1,4 @@ AUX modeller-10.5-fix-except.patch 1494 BLAKE2B 111205f2a20df7e473340ff96d5dfd428a1e1a3edccebcb6ccf51ae9c96be28950bc7433c5ae45165b66e0ce3f8213ea4554f65036dbce783b544fad3035982b SHA512 923be1e727327321930ac9893f041bfa85079da8e1e646e79ea2efdd36581f49498ef05b55a812b06f85bf8bcccd7d5d98c98be2d5ad7a3908313daef5ef5ad6 DIST modeller-10.5.tar.gz 38272541 BLAKE2B 9c71a9f1e4c34c91852db73ebf86f71cf355217d6889566ff6840dc6874d4906b989a36f3dd642ba4e4d1fe671c1a15753a33e7fabb53adc9182c76fe4fdb6c4 SHA512 666c5367a14084438c96b68ba0779ebd97ca831a4a6538f66e54b63657c8e13b85931c2de8300311f1df7d02907b2ec61f27f95b0704f2c6a313b6baee56febc -EBUILD modeller-10.5.ebuild 3754 BLAKE2B 31ba39d295194c676b52a0999834d1ef7dbd09e62086deda48941ed023345a557dc859e384062d10ebee9dc15b22f10ffdf68c9794bc575f389da3588d0b08c9 SHA512 402464996c584d6b648e0961a77072ba02b7a167a178441f9247b99fce0c92dd6428ae62f330f44f36739d0ef2e16ac6d773e1f4484913dbd4cc058c99f1c4e6 +EBUILD modeller-10.5.ebuild 3805 BLAKE2B c37bfdd1668b954b0f3389f71df457405c38cb844f0bcf717fecb16d367653ec58b63057a64ed2ad4b53ebd110bb2379867d8d3a658b763003748863b5915e9d SHA512 4a6e53e591f96458fddedf3215d8076910eeadc9f99e7912dcc943a12d69652889ad089fbfbe0cd5a754d9c9ec9c3b4b7c5cf463afb7bf6bdfce09e60aded002 MISC metadata.xml 375 BLAKE2B 949d039d3cd24da52efe20f58e7da07b4371e90ef72f314d076110b4604af1c0b7a77c1241172cf5e0a1c40363a00728d14d6faf30af73d27317f24d5a6c2289 SHA512 52791b3cb6a3998676f23e16346b9c4f447f42de8a58e612eebdf8ebfd34bc724c4994c3accebf00d552187bc80d1c097f73bd02b6fd6874a84441627eb785ca diff --git a/sci-chemistry/modeller/modeller-10.5.ebuild b/sci-chemistry/modeller/modeller-10.5.ebuild index 80718ec876c8..8f3bbb408910 100644 --- a/sci-chemistry/modeller/modeller-10.5.ebuild +++ b/sci-chemistry/modeller/modeller-10.5.ebuild @@ -1,4 +1,4 @@ -# Copyright 1999-2024 Gentoo Authors +# Copyright 1999-2025 Gentoo Authors # Distributed under the terms of the GNU General Public License v2 EAPI=7 @@ -20,7 +20,8 @@ IUSE="doc examples" RESTRICT="mirror" -DEPEND=">=dev-lang/swig-1.3" +# <swig-4.3.0 for https://bugs.gentoo.org/950475 +BDEPEND="<dev-lang/swig-4.3.0" PATCHES=( "${FILESDIR}/${P}-fix-except.patch" ) |