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sci-chemistry
The sci-chemistry category contains software that can be used in chemistral scientific environments.
Packages
Stabilization
2
Outdated
14
Pull requests
2
Bugs
83
Security
1
Bug Reports
sci-chemistry/bist ebuild request
239172 - Assigned to Default Assignee for New Packages
sci-chemistry/xcrysden-1.6 (new package)
339440 - Assigned to Default Assignee for New Packages
sci-chemistry/cclib-1.0.1 - Library for parsing and interpreting the results of computational chemistry packages
415829 - Assigned to Default Assignee for New Packages
sci-chemistry/psi-4.0 version bump
465124 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molden-4.8-r2 - make -C surf depend: Makefile:47: recipe for target 'depend' failed
534712 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molden-4.8-r2 with app-vim/cvsmenu: sandbox issue
575566 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/tinker-7.1.2 : file collision with sci-libs/ssm-1.4:0::gentoo
575908 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/mpqc-2.3.1-r4 : ../.../lapack.h:2:41: fatal error: chemistry/.../f77sym.h: No such file or directory
595724 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molden-5.5 : make[1]: *** [Makefile:61: depend] Error 1
610968 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/cyana: move to science overlay instead of complete removal?
653474 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/mpqc-2.3.1-r4 : make[4]: O2: Command not found
662724 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/psi-3.4.0-r2 : configure: error: Did not find a BLAS library.
689004 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/moldy: HOMEPAGE unavailable
691170 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-9.22 : * (no error message)
692308 - Assigned to Alexey Shvetsov
sci-chemistry/theseus-3.3.0-r1 : NWfill.c: fatal error: error.h: No such file or directory
716280 - Assigned to Gentoo musl team
sci-chemistry/modeller-10.5 installs files with broken symlink
727980 - Assigned to Alexey Shvetsov
sci-chemistry/GromacsWrapper-0.8.4 fails tests
741214 - Assigned to Alexey Shvetsov
sci-chemistry/mpqc-2.3.1-r4 fails tests
741316 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/raster3d-3.0.6-r1 fails to compile
743067 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-9.25 : /.../environment:line <snip>: 2to3: command not found
765871 - Assigned to Alexey Shvetsov
sci-chemistry/gperiodic-3.0.3 requires x11-libs/gtk+:2
769485 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/tinker-8.2.1 fails to compile
770496 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molden-5.5 - sandbox issue
775626 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-9.25 - Package glib-2.0 was not found in the pkg-config search path.
777351 - Assigned to Alexey Shvetsov
sci-chemistry/tinker-8.2.1-r1 calls ar directly
782619 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/cara-bin-1.8.4-r2 fails to fetch
792597 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molequeue-0.9.0-r1 - FileNotFoundError: [Errno 2] No such file or directory: b/var/tmp/portage/sci-chemistry/moleque
801685 - Assigned to Gentoo Science Related Packages
sci-chemistry/modeller-10.2 version bump request
829187 - Assigned to Alexey Shvetsov
sci-chemistry/mpqc-2.3.1-r4 calls commands that do not exist
832298 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-10.5 installs files with unresolved SONAME dependencies
832745 - Assigned to Alexey Shvetsov
sci-chemistry/xds-bin-20170930 installs files with unresolved SONAME dependencies
832746 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/mpqc-2.3.1-r4 - /.../ld: .../libint.a(init_libint.o): relocation R_X86_64_PC32 against symbol build_eri can not be u
832770 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/ParmEd-3.4.3 fails tests: ModuleNotFoundError: No module named numpy - ModuleNotFoundError: No module named simtk
833482 - Assigned to Alexey Shvetsov
sci-chemistry/molden-6.9-r1 calls cc directly
833771 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gypsumdl: Python framework for 3D small-molecule models (New Package)
833845 - Assigned to Default Assignee for New Packages
sci-chemistry/molden-6.9-r1 - /.../rots.h:13329: undefined reference to memmove@GLIBC_2.2.5
834602 - Assigned to Gentoo musl team
sci-chemistry/modeller-9.25 - except ImportError:
835004 - Assigned to Alexey Shvetsov
sci-chemistry/theseus: uses variables banned in scope (VariableScope)
836095 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/vmd: uses variables banned in scope (VariableScope)
836096 - Assigned to Alexey Shvetsov
sci-chemistry/gromacs-2022.4 does not enable tests
836855 - Assigned to Alexey Shvetsov
sci-chemistry/molden-6.9 - sandbox issue
844205 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller: fix distutils-r1 usage
851585 - Assigned to Alexey Shvetsov
sci-chemistry/gromacs: uses distuitls-r1.eclass incorrectly
856415 - Assigned to Alexey Shvetsov
sci-chemistry/surf-1.0 - io.c: error: type specifier missing, defaults to int; ISO C99 and later
874507 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/moldy-2.16e-r2 - configure: error: installation or configuration problem: C compiler cannot create executables.
874741 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/molden-6.9-r1 calls commands that do not exist: uncompress
878067 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/mpqc: possible configure breakage with Clang 16
879755 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/mpqc-2.3.1-r4 fails to compile (CLANG-STRICTER-SYSTEM): x86_64-pc-linux-gnu-ld.bfd: libSCdft.so: undefined reference to sc::SCF::init_threads()
886107 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/psi-3.4.0-r2 fails to compile (CLANG-STRICTER-SYSTEM): parse.y:68:2: error: call to undeclared function ip_error; ISO C99 and later do not support implicit function declarations [-Werror,-Wimplicit-function-declaration]
886127 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/ParmEd: needs upgrade to Python 3.11 (PythonCompatUpdate)
897196 - Assigned to Alexey Shvetsov
sci-chemistry/mpqc-2.3.1-r4 fails to compile (MUSL-CLANG-SYSTEM): configure: error: could not determine F77 symbol names
898134 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/moldy-2.16e-r2 has implicit function declarations in configure logs (GCC-13-SYSTEM)
900671 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/bodr-10 fails tests (MUSL-SYSTEM)
907973 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gromacs-2023.1 fails tests (MUSL-SYSTEM)
907989 - Assigned to Alexey Shvetsov
sci-chemistry/votca-2022.1 fails tests (MUSL-SYSTEM)
908020 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/ParmEd: needs to use PEP517 build (DistutilsNonPEP517Build)
910018 - Assigned to Alexey Shvetsov
sci-chemistry/modeller: needs to use PEP517 build (DistutilsNonPEP517Build)
910020 - Assigned to Alexey Shvetsov
sci-chemistry/raster3d-3.0.6-r1 - Error: More actual than formal arguments in procedure call at (1)
910753 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gnome-chemistry-utils-0.14.17_p6-r2 - [slibtool] cdx.cc:(.text+<snip>): undefined reference to pango_font_description_from_stri
913669 - Assigned to Pacho Ramos
sci-chemistry/molsketch-0.8.0 version bump
913683 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gromacs: don't drop GMXRC files
914360 - Assigned to Alexey Shvetsov
sci-chemistry/pdbmat-3.89-r1 - -- Configuring incomplete, errors occurred!
917252 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gperiodic-3.0.3 - gperiodic.c: error: passing argument 1 of gtk_label_set_selectable from incompatible pointer type [-Wincompatible-poin
919213 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-9.25 installs deprecated .egg/.egg-info
923272 - Assigned to Alexey Shvetsov
sci-chemistry/ParmEd-3.4.3 installs deprecated .egg/.egg-info
923273 - Assigned to Alexey Shvetsov
sci-chemistry/gperiodic-3.0.3 fails to compile: install: cannot create regular file gperiodic.mo: No such file or directory
924696 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gelemental-2.0.2 calls commands that do not exist: dot
924698 - Assigned to Matthias Maier
sci-chemistry/chemtool-1.6.14-r1 calls commands that do not exist: LDFLAGS+=
927167 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/autodock_vina-1.2.5 does not respect LDFLAGS
927894 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gromacs-2024.1 fails to compile: identifyavx512fmaunits.cpp:205:5: error: the register zmm11 cannot be clobbered in asm for the current target
927900 - Assigned to Alexey Shvetsov
sci-chemistry/modeller-10.5 installs files that contain a TEXTREL
927901 - Assigned to Alexey Shvetsov
sci-chemistry/molden-6.9-r1 fails to compile: xwin.c:4620:17: error: implicit declaration of function tolower [-Wimplicit-function-declaration]
927905 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gromacs-2021.7-r1 fails to compile: modularsimulator.h:131:15: error: there are no arguments to getenv that depend on a template parameter, so a declaration of getenv must be available [-fpermissive]
928852 - Assigned to Alexey Shvetsov
sci-chemistry/molden-6.9-r1 - /.../rots.h:13329:(.text+<snip>): undefined reference to memmove@GLIBC_2.2.5
929069 - Assigned to Gentoo musl team
sci-chemistry/ParmEd: needs upgrade to Python 3.12 (PythonCompatUpdate)
929760 - Assigned to Alexey Shvetsov
sci-chemistry/gromacs-2024.1 - /.../pme_gpu_internal.cpp: error: MPI_INT was not declared in this scope
930796 - Assigned to Alexey Shvetsov
sci-chemistry/modeller-10.5 installs python packages with invalid/suspicious names or versions in the site-packages directory
932087 - Assigned to Alexey Shvetsov
sci-chemistry/pymol-3.0.0 does not enable tests
932127 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/modeller-10.5 - [icu-75.1] Wheel build failed
933877 - Assigned to Alexey Shvetsov
sci-chemistry/votca-2022.1-r1 fails to compile: dlpolytrajectoryreader.cc:24:10: fatal error: convenience.hpp: No such file or directory
936978 - Assigned to Gentoo Chemistry-Related Packages
sci-chemistry/gromacs-2024.2 - [icu-75.1] [gcc-15] /.../energyhistory.cpp: error: nsum was not declared in this scope
937696 - Assigned to Alexey Shvetsov
sci-chemistry/gromacs-2024.3 fails to compile: energyhistory.h:89:5: error: int64_t does not name a type
939006 - Assigned to Alexey Shvetsov
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Packages Bugs (82)
Stabilization Bugs (0)
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