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authorV3n3RiX <venerix@koprulu.sector>2024-11-23 03:02:57 +0000
committerV3n3RiX <venerix@koprulu.sector>2024-11-23 03:02:57 +0000
commit71dd9d29cdaf7cc0ecdb9ea37d128726a941c630 (patch)
tree4eccd905f575579fe47abb8a83bbdb44ceb8c929 /sci-chemistry
parentc7a7ec40cf928d8fc6a8241aa208272c008c7b4d (diff)
gentoo auto-resync : 23:11:2024 - 03:02:56
Diffstat (limited to 'sci-chemistry')
-rw-r--r--sci-chemistry/MDAnalysis/MDAnalysis-2.6.1.ebuild2
-rw-r--r--sci-chemistry/MDAnalysis/Manifest2
-rw-r--r--sci-chemistry/Manifest.gzbin8372 -> 8364 bytes
-rw-r--r--sci-chemistry/gromacs/Manifest2
-rw-r--r--sci-chemistry/gromacs/gromacs-2025.0_beta.ebuild6
5 files changed, 6 insertions, 6 deletions
diff --git a/sci-chemistry/MDAnalysis/MDAnalysis-2.6.1.ebuild b/sci-chemistry/MDAnalysis/MDAnalysis-2.6.1.ebuild
index f83ee1eabaf1..ca9d5382ae3b 100644
--- a/sci-chemistry/MDAnalysis/MDAnalysis-2.6.1.ebuild
+++ b/sci-chemistry/MDAnalysis/MDAnalysis-2.6.1.ebuild
@@ -26,7 +26,7 @@ RDEPEND="
>=dev-python/scipy-1.0.0[${PYTHON_USEDEP}]
>=sci-biology/biopython-1.71[${PYTHON_USEDEP}]
>=dev-python/networkx-1.0[${PYTHON_USEDEP}]
- >=dev-python/GridDataFormats-0.4.0[${PYTHON_USEDEP}]
+ >=dev-python/griddataformats-0.4.0[${PYTHON_USEDEP}]
>=dev-python/joblib-0.12[${PYTHON_USEDEP}]
>=dev-python/matplotlib-1.5.1[${PYTHON_USEDEP}]
>=dev-python/mmtf-python-1.0.0[${PYTHON_USEDEP}]
diff --git a/sci-chemistry/MDAnalysis/Manifest b/sci-chemistry/MDAnalysis/Manifest
index 73101a1d93f2..863e2a203cc6 100644
--- a/sci-chemistry/MDAnalysis/Manifest
+++ b/sci-chemistry/MDAnalysis/Manifest
@@ -1,3 +1,3 @@
DIST MDAnalysis-2.6.1.tar.gz 4173280 BLAKE2B 14aae62733ace3eff686f6ba6be8326f86ba24c55e3870aa2e5dd88a858ca0de8d89589a622687bec3aafd332d9ccb5d6e6166eb370f56eaf79af5081f3a003e SHA512 421a27e508bcf7845b0c91f40c01bba4a48bf8ba9a3d3ed50fe555336c96fb1f64bccc5cf3ee048130d2eef9b18b8550ed5f73d3459f8962343ba694d00655bb
-EBUILD MDAnalysis-2.6.1.ebuild 1129 BLAKE2B eefcde9e4552661923ad0e4ea73c42376aa8ddce7730a79b94a3d6dbaee560b23399fb7a857a77f93ca33ea8dc922905ce554ff9e6284b5f348216318f5bb769 SHA512 82add5c75078bb8c3b6a55cb322a2b88a5351e47d607194ab5834343f172cd5ce6daab8abf26957a83fa2d6b0d83a68fe5866d4e319d5946bdbde179cbd636ba
+EBUILD MDAnalysis-2.6.1.ebuild 1129 BLAKE2B 5d8f25717c7bb3da897f78c001c392634d239772aaab030a76b177037a49269757458073f61f6a1915caa824515d57d9accda38109e1f9773bd962f90b1d5766 SHA512 2c8eca463c0b73c1dd64f1c73f646ca8653bab80b23b3b8e225ee372218c970d43034616aa0b326d7fedd87b9458e89772cf73ed8a27d4c26ceec692d95a628a
MISC metadata.xml 497 BLAKE2B ddd8c6379dfe6b6fe33160d31bda254774e0c8eb5f862cc51560097efc5c273fa972388c6fe8fb1bbedc11ab125a5487bb1d19002489be967fa3e8e209d7cc81 SHA512 03c1eb9bef1bc10d600169b221c65c87794f8b9bf8d0efb1dc6ddaa61a09d665722ed7d32087e3137b36aa7256b76371b9ce2cc92b34b1ed7d1c78ede6550287
diff --git a/sci-chemistry/Manifest.gz b/sci-chemistry/Manifest.gz
index 85127ca606e1..2881eaa7ee33 100644
--- a/sci-chemistry/Manifest.gz
+++ b/sci-chemistry/Manifest.gz
Binary files differ
diff --git a/sci-chemistry/gromacs/Manifest b/sci-chemistry/gromacs/Manifest
index 77ba15562bc5..c615e4e892d0 100644
--- a/sci-chemistry/gromacs/Manifest
+++ b/sci-chemistry/gromacs/Manifest
@@ -32,7 +32,7 @@ EBUILD gromacs-2023.9999.ebuild 9810 BLAKE2B 29946a30ec5fc7c19233790c48a8e665700
EBUILD gromacs-2024.3.ebuild 9862 BLAKE2B e178dfde60370c02891a69e6e1b82e1271609e1bbf83036b63da743dd6fc82ad849971c3a306f64a014b9d695dcff2ae9a351ac3784070484321e56d2d1397b3 SHA512 972d80c027a679a178a6bfe9bd147ac425dbd0e7692d94b4b81e5c851b3945cdeac7713df5c89c171dc1dbbf82984a2764ba5bde043e52e5bd30443fe9b9822a
EBUILD gromacs-2024.4.ebuild 9863 BLAKE2B 77657c52384762485cc3aa7615b65058dbcd23bd353b8184f99c1a4665c6a17bdf4ddbb62af650f99622e449768cb05d1e8cecefe1a307139ad5e63495c263f2 SHA512 aa550e1f89af67496b00b4a3469f74aff3477e12dd583d9b8ed15f38790b286a7eb90a3a30a8799b4c6258928c91b32e4307d3da9ef236bd6b12cf7da55867d5
EBUILD gromacs-2024.9999.ebuild 9817 BLAKE2B 5ef6b37d8c37ca3109be40e004f959cbad36e7b0334808acdf5711c5f06d22a8e199c0e6cd41aa010401134221ca4539810d7d67865f2d8145bb1669afae4471 SHA512 b288eaf90645a5dcc0904332f0c924fd62adbefd723a8f771d7990f3fdb243eaed13d466e91b4ffae2ec10cbebbbe8edb181136a19b2214fe33d01e2be1a0a94
-EBUILD gromacs-2025.0_beta.ebuild 10177 BLAKE2B ca64207e50e5551fbefe77b079a363e7a8fdc8267420f2eaad20d6bd4a0e2d406dba25c284e8fcd1a73f4549d0e42b95e8d6e981823218239fcca8cf17856238 SHA512 828c701b153180d2abb08a69fb75055bedefce7eb14af704f51d66e6dabe71da48f2c06a2a002628d56a2bcef48686f72280edaddd9b15567ed64e54140bdb03
+EBUILD gromacs-2025.0_beta.ebuild 10180 BLAKE2B f9910bdcb8f506487a29431429a7440be72777c8b0d13c74c17998b51a6e05dd87bbd90e70f73cbb6a85362e33b0664680c32efd3e95b307b287bc1c6f8f5eb8 SHA512 8b9d8d8992d599003cd6cf6264b423fe5175bf90e95a883de74ba2b16a8d902f355e1e3e79a564d958f482f6d2a255ad1d8074ec5a442967a8c6be8fa98d2457
EBUILD gromacs-2025.9999.ebuild 10131 BLAKE2B 9e39c3615616ee18584c5778b1faf306c5763af1162b36e28940c65d9c12634cc089f95a1f5098a60a9f087bc35c81375534ff8e6781e31681b187bc728338c4 SHA512 7b3fbf70ce73eacf8c6ed20910be83f4d3083886eda8af3a3546bf2b4ae5b964d31bb93710c0dc2856d00dd1de4cee1ea04f7de2a90a4fbf99e1e09eb99bb380
EBUILD gromacs-9999.ebuild 10131 BLAKE2B 9e39c3615616ee18584c5778b1faf306c5763af1162b36e28940c65d9c12634cc089f95a1f5098a60a9f087bc35c81375534ff8e6781e31681b187bc728338c4 SHA512 7b3fbf70ce73eacf8c6ed20910be83f4d3083886eda8af3a3546bf2b4ae5b964d31bb93710c0dc2856d00dd1de4cee1ea04f7de2a90a4fbf99e1e09eb99bb380
MISC metadata.xml 1461 BLAKE2B fa82d5e83fa403fe8c31d076b2cf577d4299b2c97e993b02634c32e8c74088825f8ef61417bc1294947408fddc5b831b983574dafaac5c6975c06af74d890f00 SHA512 ce2b73c332585d9cfb7d1c7cbc49e5fb94f828191c8805463c03e3f215a7137253796ab49718148ea0c5a6ab85b45794b2fe5d213e0d35b2013ea41f6079d484
diff --git a/sci-chemistry/gromacs/gromacs-2025.0_beta.ebuild b/sci-chemistry/gromacs/gromacs-2025.0_beta.ebuild
index 6fedd5b9ab0a..83abd5053722 100644
--- a/sci-chemistry/gromacs/gromacs-2025.0_beta.ebuild
+++ b/sci-chemistry/gromacs/gromacs-2025.0_beta.ebuild
@@ -242,7 +242,7 @@ src_configure() {
-DGMX_USE_HDF5=$(usex hdf5)
-DGMX_HWLOC=$(usex hwloc)
-DGMX_DEFAULT_SUFFIX=off
- -DGMX_BUILD_HELP=on
+ #-DGMX_BUILD_HELP=on
-DGMX_SIMD="$acce"
-DGMX_NNPOT="$nnpot"
-DGMX_VMD_PLUGIN_PATH="${EPREFIX}/usr/$(get_libdir)/vmd/plugins/*/molfile/"
@@ -287,8 +287,8 @@ src_compile() {
einfo "Compiling for ${x} precision"
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake_src_compile
- BUILD_DIR="${WORKDIR}/${P}_${x}"\
- cmake_src_compile man
+ #BUILD_DIR="${WORKDIR}/${P}_${x}"\
+ # cmake_src_compile man
if use python; then
BUILD_DIR="${WORKDIR}/${P}_${x}"\
cmake_src_compile python_packaging/all