Commit graph

27 commits

Author SHA1 Message Date
Kei Kebreau
1f1c525ac9
gnu: openbabel: Update to 3.1.1.
* gnu/packages/chemistry.scm (openbabel): Update to 3.1.1.
[source]: Update URI.
[arguments]: Temporarily skip tests on i686-linux.
2021-02-01 12:07:01 -05:00
Kei Kebreau
35bb3d5ffd
gnu: inchi: Update to 1.06.
* gnu/packages/chemistry.scm (inchi): Update to 1.06.
[source]: Use HTTPS.
[native-inputs]: Update inchi-doc hash.
2021-02-01 12:07:01 -05:00
Leo Famulari
42008264d9
gnu: Remove avogadro.
This package fails to build and has been superseded by avogadro2.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.
2021-01-29 15:19:02 -05:00
Kei Kebreau
cf31ee0427
gnu: Add avogadro2.
* gnu/packages/chemistry.scm (avogadro2): New variable.
2021-01-25 22:21:28 -05:00
Kei Kebreau
1d41f77701
gnu: Add avogadrolibs.
* gnu/packages/chemistry.scm (avogadrolibs): New variable.
2021-01-25 22:21:28 -05:00
Kei Kebreau
68dabe3c1c
gnu: Add libmsym.
* gnu/packages/chemistry.scm (libmsym): New variable.
2021-01-25 22:21:28 -05:00
Kei Kebreau
58dd11038b
gnu: Add molequeue.
* gnu/packages/chemistry.scm (molequeue): New variable.
2021-01-25 22:21:28 -05:00
Kei Kebreau
daa4728efc
gnu: Add mmtf-cpp.
* gnu/packages/chemistry.scm (mmtf-cpp): New variable.
2021-01-25 22:21:28 -05:00
Kei Kebreau
ead609930f
gnu: Add spglib.
* gnu/packages/chemistry.scm (spglib): New variable.
2021-01-25 22:21:28 -05:00
Ludovic Courtès
b0e7b6992f
gnu: Remove ".git" from "https://github/…/….git".
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.
2020-07-12 23:08:15 +02:00
Vincent Legoll
06ed1dba35
gnu: Add gromacs.
* 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>
2020-05-04 10:26:52 +02:00
Vincent Legoll
1c5604017b
gnu: Add tng.
* gnu/packages/chemistry.scm (tng): New variable.

Signed-off-by: Ludovic Courtès <ludo@gnu.org>
2020-05-04 10:25:33 +02:00
Marius Bakke
30d0f7fa8f
gnu: nmoldyn: Adjust for Guile 3.0.
* gnu/packages/chemistry.scm (nmoldyn)[arguments]: Provide explicit
destination in calls to FORMAT.
2020-04-26 13:31:16 +02:00
Björn Höfling
7f489c5655
gnu: domainfinder: Update home page URI.
* gnu/packages/chemistry.scm (domainfinder)[home-page]: Update URI.
2020-03-05 10:11:33 +01:00
Björn Höfling
357328d2a9
gnu: nmoldyn: Upate home page URI.
* gnu/packages/chemistry.scm (nmoldyn)[home-page]: Update URI.
2020-03-05 10:11:32 +01:00
Konrad Hinsen
e2293cbbe0
gnu: nmoldyn: New source code location.
* 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>
2019-11-21 11:48:30 +01:00
Tobias Geerinckx-Rice
631249ddc0
gnu: avogadro: Don't use unstable tarball.
* gnu/packages/chemistry.scm (avogadro)[source]: Use GIT-FETCH and
GIT-FILE-NAME.
2019-02-08 23:50:55 +01:00
Ricardo Wurmus
44d10b1f72
gnu: Separate Python core packages from the rest.
* 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.
2019-01-15 14:46:44 +01:00
Efraim Flashner
4ae16f9c4e
gnu: avogadro: Don't hardcode python version.
* gnu/packages/chemistry.scm (avogadro)[arguments]: Replace hardcoded
python version with parametrized one.
2018-12-17 12:08:05 +02:00
Kei Kebreau
7d01ee66d4
gnu: Add avogadro.
* 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.
2018-08-25 17:05:30 -04:00
Marius Bakke
0c468cb52d
gnu: chemistry.scm: Add missing import.
This is a follow-up to commit eb5ece73a8.

* gnu/packages/chemistry.scm: Import (gnu packages).
2018-07-22 16:19:22 +02:00
Kei Kebreau
eb5ece73a8
gnu: openbabel: Fix crash when opening NWChem output files.
* 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.
2018-07-21 22:28:51 -04:00
Kei Kebreau
348edd91ef
gnu: Add openbabel.
* gnu/packages/chemistry.scm (openbabel): New variable.
2018-07-17 20:53:57 -04:00
Kei Kebreau
a49eb85c34
gnu: Add inchi.
* gnu/packages/chemistry.scm (inchi): New variable.
2018-07-13 22:21:45 -04:00
Tobias Geerinckx-Rice
c695fb769c
gnu: Fix common unquote typos.
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.
2018-03-17 16:37:27 +01:00
Konrad Hinsen
f250a868d8
gnu: Add nmoldyn.
* gnu/packages/chemistry.scm (nmoldyn): New variable.

Signed-off-by: Leo Famulari <leo@famulari.name>
2018-01-05 16:19:09 -05:00
Konrad Hinsen
73114e30cb
gnu: Add domainfinder.
* gnu/packages/chemistry.scm: New file.
* gnu/local.mk (GNU_SYSTEM_MODULES): Add it.

Signed-off-by: Leo Famulari <leo@famulari.name>
2018-01-05 16:19:09 -05:00