diff options
Diffstat (limited to 'sci-chemistry')
| -rw-r--r-- | sci-chemistry/Manifest.gz | bin | 9206 -> 9205 bytes | |||
| -rw-r--r-- | sci-chemistry/chemex/Manifest | 2 | ||||
| -rw-r--r-- | sci-chemistry/chemex/chemex-2024.05.2.ebuild | 45 | ||||
| -rw-r--r-- | sci-chemistry/dssp/Manifest | 2 | ||||
| -rw-r--r-- | sci-chemistry/dssp/dssp-4.4.7.ebuild | 4 |
5 files changed, 51 insertions, 2 deletions
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz Binary files differindex 2eeeb6158656..a5957aa59bec 100644 --- a/sci-chemistry/Manifest.gz +++ b/sci-chemistry/Manifest.gz diff --git a/sci-chemistry/chemex/Manifest b/sci-chemistry/chemex/Manifest index fd0cf00cefa4..795ca3fbd64d 100644 --- a/sci-chemistry/chemex/Manifest +++ b/sci-chemistry/chemex/Manifest @@ -1,5 +1,7 @@ DIST chemex-2022.3.6.tar.gz 2843118 BLAKE2B e51b385dbf9e3c42f54f95f9929125e3263e12afa62beab8e5b8eb13e78a4fe9a0fb445f4f6c3cd4aa8e71748732ec58124682daa86be079eed036b78492ca71 SHA512 5c734e1b3ea39e9729bada93dfe5bc55f877b69ba6edd9612f95aab0d31949489582957a14f175646c7e6652644a5a55c26bcd74affc7fecc1e7b9cfdd4ceb63 DIST chemex-2024.02.16.tar.gz 2756466 BLAKE2B 715499fc3c68079dd66b26a0c4c495029c506be6f009529196fd30a1ec8ff4c0ecbcc4580c9beafd4f3c7df82d6fee525d85c09b031a6dc31d511c1183d30f8d SHA512 7975157b86493c580ce00ef23549597743ff4aa03cebed7d0e0af1d644eed359b5dfa57c51e11f223acebe335d12cb43bd7694a46eeb2ccba70ac6147ba40eda +DIST chemex-2024.05.2.tar.gz 2757082 BLAKE2B e231f2b4da566b633cdd10c54f413b319847e86ab909b81ca78e0cf5c368f4cd039fc26d4214f464de1ca618ea5bbd8579e9bfeaa4a97e01ef3ddecb1d8c8227 SHA512 29e137a1d275f5c6b078081350b8d9a6f9172858adb744afdbbdbbe94dc9953f1fb37ad49e10f2d39db89e90c2c8d5b17a53ec9be337772bb531052ae4ab86f1 EBUILD chemex-2022.3.6.ebuild 1240 BLAKE2B 46d4f9fd57f5dbc8ad5b527e8568337cd57d3c03f25581d275e15204e5e2ee2c2224c6e8ada71c8d91aed01128be697987cc808bdfd7d7e3abc5f655eb2abb44 SHA512 814348dc6b404698634ecb33ee3956479dd1c05f91f7ca82e4f8a15776a582dd911e30a2070bff727f2aeae678a609fe2d8b676f107741904886c83315dbeb78 EBUILD chemex-2024.02.16.ebuild 1343 BLAKE2B 1cd03445f8cf230a728b0a0b40ed39ccc11e5ff90b53d6358620a19f9aca2f5d630445bd0a2c9ee1f1dc74e11e5a79740584ace23556bd7ede76959295860868 SHA512 b5a330a8ba2db2f057c7d1cd12de4021e2eb0375474aa8eb0692f8248f448e86354a47e61313b6e37d965447073ed1cb84f300d7ba4e026f8e51f8dd823281a7 +EBUILD chemex-2024.05.2.ebuild 1343 BLAKE2B eb695b0c3dfdcf00c651fb7dab2953a9b382233f343098bff90dfc1ea8bc5ddb9107bd039ba399f9dd0f176edde15224853585acc9b55c9cff0440fe007046ca SHA512 34ed74f6fe89bf5a22752d91989456878754d4b3ab1ced0cd606254e0b725cd56c4b2a4a70c87865917b3477d71acb978f6371ab9dc249edacbdcc86c24b6fb1 MISC metadata.xml 300 BLAKE2B a1ad769918094ddbda13ac92462ec69fa469dfcacde1202c653a4aa7443db661ffa5739cd039b6e38b13f0345a2680f276b4e071362106b162c95cd92007b5a8 SHA512 755c273f6bf67f79c388d06d970702a1d4a9f84338f8d889dd9146905c6994621917952225406ffba5bfe1e1b69f0bfd0f471374178b15343f4927af9de49aef diff --git a/sci-chemistry/chemex/chemex-2024.05.2.ebuild b/sci-chemistry/chemex/chemex-2024.05.2.ebuild new file mode 100644 index 000000000000..449970b2c4ce --- /dev/null +++ b/sci-chemistry/chemex/chemex-2024.05.2.ebuild @@ -0,0 +1,45 @@ +# Copyright 1999-2024 Gentoo Authors +# Distributed under the terms of the GNU General Public License v2 + +EAPI=8 + +DISTUTILS_SINGLE_IMPL="yes" +DISTUTILS_USE_PEP517=pdm-backend +PYTHON_COMPAT=( python3_{11..12} ) + +inherit distutils-r1 + +DESCRIPTION="Program to fit chemical exchange induced shift and relaxation data" +HOMEPAGE="https://github.com/gbouvignies/chemex" +SRC_URI="https://github.com/gbouvignies/ChemEx/archive/refs/tags/v${PV/_p/-dev}.tar.gz -> ${P}.tar.gz" +S="${WORKDIR}/ChemEx-${PV/_p/-dev}" + +LICENSE="BSD" +SLOT="0" +KEYWORDS="~amd64" +IUSE="test" + +#RESTRICT="!test? ( test )" +# FIXME: Restrict until tests are readded https://github.com/gbouvignies/ChemEx/issues/51 +RESTRICT="test" + +RDEPEND=" + $(python_gen_cond_dep ' + >=dev-python/annotated-types-0.6.0[${PYTHON_USEDEP}] + >=dev-python/cachetools-5.3.3[${PYTHON_USEDEP}] + >=dev-python/emcee-3.1.4[${PYTHON_USEDEP}] + >=dev-python/lmfit-1.2.2[${PYTHON_USEDEP}] + >=dev-python/matplotlib-3.8.4[${PYTHON_USEDEP}] + >=dev-python/numpy-1.26.4[${PYTHON_USEDEP}] + >=dev-python/pydantic-2.6.4[${PYTHON_USEDEP}] + >=dev-python/rapidfuzz-3.7.0[${PYTHON_USEDEP}] + >=dev-python/rich-13.7.1[${PYTHON_USEDEP}] + >=dev-python/scipy-1.13.0[${PYTHON_USEDEP}] + >=dev-python/tomli-2.0.1[${PYTHON_USEDEP}] + ') +" +DEPEND="${RDEPEND}" + +distutils_enable_tests pytest + +export PDM_BUILD_SCM_VERSION=${PV} diff --git a/sci-chemistry/dssp/Manifest b/sci-chemistry/dssp/Manifest index fd6cdbe6dd2c..d34b4dbb6e5b 100644 --- a/sci-chemistry/dssp/Manifest +++ b/sci-chemistry/dssp/Manifest @@ -8,5 +8,5 @@ DIST dssp-4.4.7.tar.gz 163831 BLAKE2B 195c8fb183df00105098967850b01c0d6acf776f7c EBUILD dssp-2.2.1-r3.ebuild 870 BLAKE2B 9b7542d9ec45b60f5671830e5068e1d1cbcca4b82cf22cc0e2d9804c221f9977cfade439cc6e41a67375b438faca3ffa64fdec23db2b417b58615513fd60ad44 SHA512 964bfd70d98a80e6afd7f28fc6bf7359bbde105e77903211cec04c5adcdce273f1d7142a6d206d644300a1185cba1352bf584499d864809dadad69b2023e50d0 EBUILD dssp-3.0.11.ebuild 875 BLAKE2B 6344416239b93804755b1829dcfcb9e8e461606c217938945bb2fc75e9680f2849b39bdbf0ed361592e703fea493a2dacabca498b26e696c969735a585e5d183 SHA512 353f4f5d7b1b195753c738ecc9fb17b429cdeada757806f5cf9a3da65c6318e3885d2c92fa904d5b3a546756eb87ec90787d158e8a9450b4730dd97b45af970d EBUILD dssp-4.4.4.1.ebuild 1321 BLAKE2B ba06063adc7c9ac9a20c078eeb98c95f0003c5ae58c0db0b5bbb888b194de86e22de9c1549d1911e25e4d5b7a3f99089c0083c281441eeed3dde3ea5e3b8cd14 SHA512 77683bc3bc0aebeb867ffaf94d5f7ce1090f78a73fc739da01c73d3bdab142fc409bce66f85349b627e54376e1279b45a9096a71cac080be10ab0ba4f84d33cb -EBUILD dssp-4.4.7.ebuild 1311 BLAKE2B 6744df1780355e0ac3931c7d87426fc33132db57dbfe6dd237f7df94bb57c3de128f0fa5009391f0b166ce92f0b4e47e8a7f8c1bb2ea492459aeb8f22fdd015a SHA512 dc5ea7e546cb50b2737f0d185cd2f562865319b6bf5d9d1d6ffbdffaa72a4ba2ff9a5d59a37b68798a09b992640b0f57840c896e90641b0f6c02a4bb301cf6a9 +EBUILD dssp-4.4.7.ebuild 1329 BLAKE2B 61d8909411ff687ba6b11449b0c3acd307c28ac5901fe360886b980d49b88e301cbd539d794503e789e73973ce1ae6aa965e1846cf7453d41df96285a1710cdf SHA512 d3beb704dc3a3783c79ac73fdfdebf74e82fa15d8d7d792124a529c7a208e6349b8035585d0ee96eecaf13ef81ecaa407c2ee22edd8bfdbe5befc945ca5453a6 MISC metadata.xml 295 BLAKE2B 4355bbe00822cc702acdf70031ab9cd1f2a8f6e076d71016c1783f2a6c052c2da0a1a4a1860062562bb837161787f2481fa6f49c4319c546482a263ebe149bb0 SHA512 ace35ca21c614a7c0cbdea2496be3190a907295053566707c1875836a306cc9e9c96816cca6ce2b514935f6fcd494d2e813f4d94ba88552cd7b86831f30501f4 diff --git a/sci-chemistry/dssp/dssp-4.4.7.ebuild b/sci-chemistry/dssp/dssp-4.4.7.ebuild index cebac1ce3a1a..d5e51fe40fec 100644 --- a/sci-chemistry/dssp/dssp-4.4.7.ebuild +++ b/sci-chemistry/dssp/dssp-4.4.7.ebuild @@ -20,7 +20,9 @@ CDEPEND=" >=dev-libs/libmcfp-1.2.2 >=sci-libs/libcifpp-7.0.3 " -BDEPEND="${CDEPEND}" +BDEPEND="${CDEPEND} + dev-cpp/catch:0 +" # doc? ( # || ( app-text/pandoc-bin[pandoc-symlink] app-text/pandoc ) # dev-python/weasyprint |