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2021-09-20gnu: Add python-pymol.Ricardo Wurmus
* gnu/packages/chemistry.scm (python-pymol): New variable.
2021-06-14gnu: Rename qtbase to qtbase-5.Maxim Cournoyer
This change was automated via the following command: $ git ls-files | xargs sed -i 's/,qtbase)/,qtbase-5)/g' $ git ls-files | xargs sed -i 's/inherit qtbase)/inherit qtbase-5)/g' $ git ls-files | xargs sed -i 's/package-version qtbase)/package-version qtbase-5)/g' $ git checkout etc # to clear some spurious changes This is done so the qtbase package can be upgraded to version 6 in the following commit.
2021-02-01gnu: openbabel: Update to 3.1.1.Kei Kebreau
* gnu/packages/chemistry.scm (openbabel): Update to 3.1.1. [source]: Update URI. [arguments]: Temporarily skip tests on i686-linux.
2021-02-01gnu: inchi: Update to 1.06.Kei Kebreau
* gnu/packages/chemistry.scm (inchi): Update to 1.06. [source]: Use HTTPS. [native-inputs]: Update inchi-doc hash.
2021-01-29gnu: Remove avogadro.Leo Famulari
This package fails to build and has been superseded by avogadro2. * gnu/packages/chemistry.scm (avogadro): Remove variable. * gnu/packages/patches/avogadro-boost148.patch, gnu/packages/patches/avogadro-eigen3-update.patch, gnu/packages/patches/avogadro-python-eigen-lib.patch: Delete files. * gnu/local.mk (dist_patch_DATA): Remove them.
2021-01-25gnu: Add avogadro2.Kei Kebreau
* gnu/packages/chemistry.scm (avogadro2): New variable.
2021-01-25gnu: Add avogadrolibs.Kei Kebreau
* gnu/packages/chemistry.scm (avogadrolibs): New variable.
2021-01-25gnu: Add libmsym.Kei Kebreau
* gnu/packages/chemistry.scm (libmsym): New variable.
2021-01-25gnu: Add molequeue.Kei Kebreau
* gnu/packages/chemistry.scm (molequeue): New variable.
2021-01-25gnu: Add mmtf-cpp.Kei Kebreau
* gnu/packages/chemistry.scm (mmtf-cpp): New variable.
2021-01-25gnu: Add spglib.Kei Kebreau
* gnu/packages/chemistry.scm (spglib): New variable.
2020-07-12gnu: Remove ".git" from "https://github/…/….git".Ludovic Courtès
Until now, 'lookup-origin' and thus 'lookup-origin-revision' in (guix swh) would sometimes return #f for these because the ".git" URLs are redirects to the non-".git" URLs. Consequently, 'guix lint -c archival' would keep saying "scheduled Software Heritage archival"; likewise, the fallback download code would fail. * gnu/packages/ada.scm, gnu/packages/admin.scm, gnu/packages/aidc.scm, gnu/packages/algebra.scm, gnu/packages/android.scm, gnu/packages/animation.scm, gnu/packages/arcan.scm, gnu/packages/assembly.scm, gnu/packages/audio.scm, gnu/packages/authentication.scm, gnu/packages/avr.scm, gnu/packages/axoloti.scm, gnu/packages/backup.scm, gnu/packages/bash.scm, gnu/packages/benchmark.scm, gnu/packages/bioconductor.scm, gnu/packages/bioinformatics.scm, gnu/packages/bittorrent.scm, gnu/packages/boost.scm, gnu/packages/build-tools.scm, gnu/packages/c.scm, gnu/packages/calendar.scm, gnu/packages/cdrom.scm, gnu/packages/check.scm, gnu/packages/chemistry.scm, gnu/packages/chez.scm, gnu/packages/clojure.scm, gnu/packages/code.scm, gnu/packages/compression.scm, gnu/packages/compton.scm, gnu/packages/coq.scm, gnu/packages/cpp.scm, gnu/packages/cran.scm, gnu/packages/crypto.scm, gnu/packages/curl.scm, gnu/packages/databases.scm, gnu/packages/datastructures.scm, gnu/packages/debug.scm, gnu/packages/disk.scm, gnu/packages/distributed.scm, gnu/packages/django.scm, gnu/packages/dlang.scm, gnu/packages/dns.scm, gnu/packages/docker.scm, gnu/packages/education.scm, gnu/packages/efi.scm, gnu/packages/elixir.scm, gnu/packages/emacs-xyz.scm, gnu/packages/embedded.scm, gnu/packages/emulators.scm, gnu/packages/engineering.scm, gnu/packages/erlang.scm, gnu/packages/fabric-management.scm, gnu/packages/file-systems.scm, gnu/packages/finance.scm, gnu/packages/firmware.scm, gnu/packages/flashing-tools.scm, gnu/packages/fonts.scm, gnu/packages/fontutils.scm, gnu/packages/fpga.scm, gnu/packages/game-development.scm, gnu/packages/games.scm, gnu/packages/genealogy.scm, gnu/packages/genimage.scm, gnu/packages/geo.scm, gnu/packages/gimp.scm, gnu/packages/gl.scm, gnu/packages/gnome-xyz.scm, gnu/packages/gnome.scm, gnu/packages/gnuzilla.scm, gnu/packages/golang.scm, gnu/packages/gpodder.scm, gnu/packages/graph.scm, gnu/packages/graphics.scm, gnu/packages/graphviz.scm, gnu/packages/groff.scm, gnu/packages/groovy.scm, gnu/packages/gtk.scm, gnu/packages/guile-xyz.scm, gnu/packages/guile.scm, gnu/packages/hardware.scm, gnu/packages/haskell-apps.scm, gnu/packages/haskell-xyz.scm, gnu/packages/hexedit.scm, gnu/packages/i2p.scm, gnu/packages/ibus.scm, gnu/packages/image-processing.scm, gnu/packages/image-viewers.scm, gnu/packages/image.scm, gnu/packages/ipfs.scm, gnu/packages/java-graphics.scm, gnu/packages/java-maths.scm, gnu/packages/java.scm, gnu/packages/javascript.scm, gnu/packages/jrnl.scm, gnu/packages/julia.scm, gnu/packages/jupyter.scm, gnu/packages/kodi.scm, gnu/packages/language.scm, gnu/packages/lego.scm, gnu/packages/less.scm, gnu/packages/libusb.scm, gnu/packages/linux.scm, gnu/packages/lirc.scm, gnu/packages/lisp-xyz.scm, gnu/packages/llvm.scm, gnu/packages/logging.scm, gnu/packages/lolcode.scm, gnu/packages/lua.scm, gnu/packages/lxde.scm, gnu/packages/lxqt.scm, gnu/packages/machine-learning.scm, gnu/packages/mail.scm, gnu/packages/markup.scm, gnu/packages/maths.scm, gnu/packages/maven.scm, gnu/packages/mes.scm, gnu/packages/messaging.scm, gnu/packages/monitoring.scm, gnu/packages/mpd.scm, gnu/packages/music.scm, gnu/packages/networking.scm, gnu/packages/node-xyz.scm, gnu/packages/ocaml.scm, gnu/packages/ocr.scm, gnu/packages/onc-rpc.scm, gnu/packages/opencl.scm, gnu/packages/opencog.scm, gnu/packages/pantheon.scm, gnu/packages/password-utils.scm, gnu/packages/patchutils.scm, gnu/packages/pdf.scm, gnu/packages/perl6.scm, gnu/packages/phabricator.scm, gnu/packages/popt.scm, gnu/packages/printers.scm, gnu/packages/prolog.scm, gnu/packages/protobuf.scm, gnu/packages/pulseaudio.scm, gnu/packages/python-crypto.scm, gnu/packages/python-web.scm, gnu/packages/python-xyz.scm, gnu/packages/qt.scm, gnu/packages/radio.scm, gnu/packages/rails.scm, gnu/packages/rdf.scm, gnu/packages/rednotebook.scm, gnu/packages/rpc.scm, gnu/packages/rsync.scm, gnu/packages/ruby.scm, gnu/packages/rust.scm, gnu/packages/scheme.scm, gnu/packages/screen.scm, gnu/packages/security-token.scm, gnu/packages/selinux.scm, gnu/packages/serialization.scm, gnu/packages/shells.scm, gnu/packages/shellutils.scm, gnu/packages/simh.scm, gnu/packages/sml.scm, gnu/packages/ssh.scm, gnu/packages/statistics.scm, gnu/packages/stenography.scm, gnu/packages/sync.scm, gnu/packages/syncthing.scm, gnu/packages/synergy.scm, gnu/packages/telephony.scm, gnu/packages/terminals.scm, gnu/packages/tex.scm, gnu/packages/texinfo.scm, gnu/packages/text-editors.scm, gnu/packages/textutils.scm, gnu/packages/time.scm, gnu/packages/tmux.scm, gnu/packages/tor.scm, gnu/packages/toys.scm, gnu/packages/version-control.scm, gnu/packages/video.scm, gnu/packages/vim.scm, gnu/packages/virtualization.scm, gnu/packages/vlang.scm, gnu/packages/vnc.scm, gnu/packages/vpn.scm, gnu/packages/web-browsers.scm, gnu/packages/web.scm, gnu/packages/wireservice.scm, gnu/packages/wm.scm, gnu/packages/wxwidgets.scm, gnu/packages/xdisorg.scm, gnu/packages/xml.scm, gnu/packages/xorg.scm, tests/lint.scm: Remove trailing ".git" from 'git-reference' URL.
2020-05-04gnu: Add gromacs.Vincent Legoll
* gnu/packages/chemistry.scm (gromacs): New variable. * gnu/packages/patches/gromacs-tinyxml2.patch: New file... * gnu/local.mk (dist_patch_DATA): ...add it here. Signed-off-by: Ludovic Courtès <ludo@gnu.org>
2020-05-04gnu: Add tng.Vincent Legoll
* gnu/packages/chemistry.scm (tng): New variable. Signed-off-by: Ludovic Courtès <ludo@gnu.org>
2020-04-26gnu: nmoldyn: Adjust for Guile 3.0.Marius Bakke
* gnu/packages/chemistry.scm (nmoldyn)[arguments]: Provide explicit destination in calls to FORMAT.
2020-03-05gnu: domainfinder: Update home page URI.Björn Höfling
* gnu/packages/chemistry.scm (domainfinder)[home-page]: Update URI.
2020-03-05gnu: nmoldyn: Upate home page URI.Björn Höfling
* gnu/packages/chemistry.scm (nmoldyn)[home-page]: Update URI.
2019-11-21gnu: nmoldyn: New source code location.Konrad Hinsen
* gnu/packages/chemistry.scm (nmoldyn): New source code location. Following the annoucement of Bitbucket to delete all Mercurial repositories in June 2020, the source code has been migrated to GitHub. Signed-off-by: Ludovic Courtès <ludo@gnu.org>
2019-02-08gnu: avogadro: Don't use unstable tarball.Tobias Geerinckx-Rice
* gnu/packages/chemistry.scm (avogadro)[source]: Use GIT-FETCH and GIT-FILE-NAME.
2019-01-15gnu: Separate Python core packages from the rest.Ricardo Wurmus
* gnu/packages/python.scm: Move hundreds of package definitions from here... * gnu/packages/python-xyz.scm: ...to this new module. * gnu/local.mk (GNU_SYSTEM_MODULES): Add it. * gnu/packages/ada.scm, gnu/packages/admin.scm, gnu/packages/android.scm, gnu/packages/audio.scm, gnu/packages/backup.scm, gnu/packages/benchmark.scm, gnu/packages/bioinformatics.scm, gnu/packages/bittorrent.scm, gnu/packages/calendar.scm, gnu/packages/check.scm, gnu/packages/chemistry.scm, gnu/packages/cluster.scm, gnu/packages/compression.scm, gnu/packages/connman.scm, gnu/packages/crypto.scm, gnu/packages/cups.scm, gnu/packages/databases.scm, gnu/packages/dav.scm, gnu/packages/direct-connect.scm, gnu/packages/disk.scm, gnu/packages/django.scm, gnu/packages/dlang.scm, gnu/packages/docker.scm, gnu/packages/ebook.scm, gnu/packages/elf.scm, gnu/packages/emacs.scm, gnu/packages/emulators.scm, gnu/packages/engineering.scm, gnu/packages/enlightenment.scm, gnu/packages/finance.scm, gnu/packages/fltk.scm, gnu/packages/fontutils.scm, gnu/packages/freedesktop.scm, gnu/packages/game-development.scm, gnu/packages/games.scm, gnu/packages/geo.scm, gnu/packages/gl.scm, gnu/packages/glib.scm, gnu/packages/gnome.scm, gnu/packages/gnupg.scm, gnu/packages/gnuzilla.scm, gnu/packages/graph.scm, gnu/packages/graphics.scm, gnu/packages/graphviz.scm, gnu/packages/gtk.scm, gnu/packages/ham-radio.scm, gnu/packages/image-processing.scm, gnu/packages/image-viewers.scm, gnu/packages/image.scm, gnu/packages/irc.scm, gnu/packages/jrnl.scm, gnu/packages/julia.scm, gnu/packages/kde-frameworks.scm, gnu/packages/key-mon.scm, gnu/packages/libffi.scm, gnu/packages/libreoffice.scm, gnu/packages/libusb.scm, gnu/packages/lirc.scm, gnu/packages/logging.scm, gnu/packages/machine-learning.scm, gnu/packages/mail.scm, gnu/packages/mate.scm, gnu/packages/maths.scm, gnu/packages/medical.scm, gnu/packages/messaging.scm, gnu/packages/monitoring.scm, gnu/packages/mp3.scm, gnu/packages/mpd.scm, gnu/packages/music.scm, gnu/packages/networking.scm, gnu/packages/nutrition.scm, gnu/packages/openldap.scm, gnu/packages/openstack.scm, gnu/packages/package-management.scm, gnu/packages/password-utils.scm, gnu/packages/patchutils.scm, gnu/packages/pdf.scm, gnu/packages/photo.scm, gnu/packages/polkit.scm, gnu/packages/protobuf.scm, gnu/packages/python-crypto.scm, gnu/packages/python-web.scm, gnu/packages/qt.scm, gnu/packages/rdf.scm, gnu/packages/ruby.scm, gnu/packages/search.scm, gnu/packages/selinux.scm, gnu/packages/serialization.scm, gnu/packages/shells.scm, gnu/packages/simulation.scm, gnu/packages/ssh.scm, gnu/packages/statistics.scm, gnu/packages/storage.scm, gnu/packages/sync.scm, gnu/packages/terminals.scm, gnu/packages/textutils.scm, gnu/packages/time.scm, gnu/packages/tls.scm, gnu/packages/tor.scm, gnu/packages/tryton.scm, gnu/packages/version-control.scm, gnu/packages/video.scm, gnu/packages/virtualization.scm, gnu/packages/vpn.scm, gnu/packages/web-browsers.scm, gnu/packages/web.scm, gnu/packages/wicd.scm, gnu/packages/xdisorg.scm, gnu/packages/xorg.scm: Update module references.
2018-12-17gnu: avogadro: Don't hardcode python version.Efraim Flashner
* gnu/packages/chemistry.scm (avogadro)[arguments]: Replace hardcoded python version with parametrized one.
2018-08-25gnu: Add avogadro.Kei Kebreau
* gnu/packages/chemistry.scm (avogadro): New variable. * gnu/packages/patches/avogadro-boost148.patch, gnu/packages/patches/avogadro-eigen3-update.patch, gnu/packages/patches/avogadro-python-eigen-lib.patch: New files. * gnu/local.mk (dist_patch_DATA): Add them.
2018-07-22gnu: chemistry.scm: Add missing import.Marius Bakke
This is a follow-up to commit eb5ece73a84439d21219a802c0dcb88d54046371. * gnu/packages/chemistry.scm: Import (gnu packages).
2018-07-21gnu: openbabel: Fix crash when opening NWChem output files.Kei Kebreau
* gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch: New file. * gnu/local.mk (dist_patch_DATA): Register it. * gnu/packages/chemistry.scm (openbabel)[source]: Use it.
2018-07-17gnu: Add openbabel.Kei Kebreau
* gnu/packages/chemistry.scm (openbabel): New variable.
2018-07-13gnu: Add inchi.Kei Kebreau
* gnu/packages/chemistry.scm (inchi): New variable.
2018-03-17gnu: Fix common unquote typos.Tobias Geerinckx-Rice
It's easy to mistype ‘("foo" foo)’ as ‘("foo", foo)’ (which also works). Fix such typos for the proper edification of our young. * gnu/packages/android.scm: Move unquotes to their operands. * gnu/packages/bootloaders.scm: Likewise. * gnu/packages/build-tools.scm: Likewise. * gnu/packages/chemistry.scm: Likewise. * gnu/packages/compression.scm: Likewise. * gnu/packages/connman.scm: Likewise. * gnu/packages/django.scm: Likewise. * gnu/packages/emulators.scm: Likewise. * gnu/packages/engineering.scm: Likewise. * gnu/packages/file-systems.scm: Likewise. * gnu/packages/freedesktop.scm: Likewise. * gnu/packages/games.scm: Likewise. * gnu/packages/gimp.scm: Likewise. * gnu/packages/gl.scm: Likewise. * gnu/packages/gnome.scm: Likewise. * gnu/packages/graphics.scm: Likewise. * gnu/packages/haskell.scm: Likewise. * gnu/packages/irc.scm: Likewise. * gnu/packages/julia.scm: Likewise. * gnu/packages/kde-frameworks.scm: Likewise. * gnu/packages/linux.scm: Likewise. * gnu/packages/lua.scm: Likewise. * gnu/packages/mail.scm: Likewise. * gnu/packages/make-bootstrap.scm: Likewise. * gnu/packages/messaging.scm: Likewise. * gnu/packages/music.scm: Likewise. * gnu/packages/networking.scm: Likewise. * gnu/packages/ocaml.scm: Likewise. * gnu/packages/perl.scm: Likewise. * gnu/packages/python.scm: Likewise. * gnu/packages/python-web.scm: Likewise. * gnu/packages/qt.scm: Likewise. * gnu/packages/ratpoison.scm: Likewise. * gnu/packages/sdl.scm: Likewise. * gnu/packages/sml.scm: Likewise. * gnu/packages/terminals.scm: Likewise. * gnu/packages/text-editors.scm: Likewise. * gnu/packages/video.scm: Likewise. * gnu/packages/virtualization.scm: Likewise. * gnu/packages/vulkan.scm: Likewise. * gnu/packages/wget.scm: Likewise. * gnu/packages/wine.scm: Likewise. * gnu/packages/wm.scm: Likewise. * gnu/packages/xdisorg.scm: Likewise. * gnu/packages/xml.scm: Likewise. * gnu/packages/xorg.scm: Likewise.
2018-01-05gnu: Add nmoldyn.Konrad Hinsen
* gnu/packages/chemistry.scm (nmoldyn): New variable. Signed-off-by: Leo Famulari <leo@famulari.name>
2018-01-05gnu: Add domainfinder.Konrad Hinsen
* gnu/packages/chemistry.scm: New file. * gnu/local.mk (GNU_SYSTEM_MODULES): Add it. Signed-off-by: Leo Famulari <leo@famulari.name>
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