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49 Commits (55544d6ec053bacff5ca2af6388924472deba103)

Author SHA1 Message Date
Ludovic Courtès 88572ededc
gnu: gromacs: Mark as tunable.
* gnu/packages/chemistry.scm (gromacs)[properties]: New field.
2023-01-12 23:14:44 +01:00
Ludovic Courtès 04bf1d9634
gnu: gromacs: Remove input labels and use gexps.
* gnu/packages/chemistry.scm (gromacs)[arguments]: Turn into gexps.
[native-inputs]: Remove labels.  Remove (package-source googletest).
2023-01-10 11:49:13 +01:00
Ludovic Courtès 7934e9c556
gnu: gromacs: Update to 2022.4.
* gnu/packages/chemistry.scm (gromacs): Update to 2022.4.
* gnu/packages/patches/gromacs-tinyxml2.patch: Adjust accordingly.
2023-01-10 11:49:13 +01:00
Lars-Dominik Braun c485a9d8af
gnu: python-setuptools: Move to python-build.
* gnu/packages/python-xyz.scm (python-setuptools): Move…
* gnu/packages/python-build.scm: …here.
* gnu/packages/chemistry.scm,
gnu/packages/messaging.scm,
gnu/packages/sequoia.scm,
tests/lint.scm: Adjust module imports accordingly.

Co-authored-by: Marius Bakke <marius@gnu.org>
2022-10-27 19:43:06 +02:00
David Elsing 18f95f9335
gnu: Add rdkit.
* gnu/packages/chemistry.scm (rdkit): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing 175d1a0151
gnu: Add ringdecomposerlib.
* gnu/packages/chemistry.scm (ringdecomposerlib): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing a3844f8a18
gnu: Add avalon-toolkit.
* gnu/packages/chemistry.scm (avalon-toolkit): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing cfd62fdf86
gnu: Add yaehmop.
* gnu/packages/chemistry.scm (yaehmop): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing 697f0c8a6a
gnu: Add coordgenlibs.
* gnu/packages/chemistry.scm (coordgenlibs): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing f170715398
gnu: Add maeparser.
* gnu/packages/chemistry.scm (maeparser): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing 06358ee715
gnu: Add freesasa.
* gnu/packages/chemistry.scm (freesasa): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:05:15 +02:00
David Elsing 696f20f0f6
gnu: Add gemmi.
* gnu/packages/patches/gemmi-fix-pegtl-usage.patch: New file.
* gnu/packages/patches/gemmi-fix-sajson-types.patch: New file.
* gnu/local.mk (dist_patch_DATA): Register them here.
* gnu/packages/chemistry.scm (gemmi): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:04:54 +02:00
David Elsing 3cbb634a89
gnu: Add sajson-for-gemmi.
* gnu/packages/cpp.scm (sajson-for-gemmi): New variable.

Signed-off-by: Liliana Marie Prikler <liliana.prikler@gmail.com>
2022-10-15 12:01:34 +02:00
Maxim Cournoyer b736af1824
gnu: catch-framework2: Rename variable to catch2.
Automated with:

    git grep -l catch-framework2 | xargs sed 's/catch-framework2/catch2/g' -i
2022-09-15 20:15:56 -04:00
Maxim Cournoyer 5ab0cbd0f1
gnu: Remove python2-numpy.
* gnu/packages/python-xyz.scm (python2-numpy): Delete variable.
(python2-numpy-1.8): Likewise.
(python-numpy)[properties]: Delete field.
* gnu/packages/maths.scm (flann): Delete comment.
* gnu/packages/chemistry.scm (with-numpy-1.8): Delete procedure.
2022-05-31 14:53:34 -04:00
Maxim Cournoyer 99d5c9b54a
gnu: Remove nmoldyn.
* gnu/packages/chemistry.scm (nmoldyn): Delete variable.
2022-05-31 14:52:22 -04:00
Maxim Cournoyer dbac9f890e
gnu: Remove domainfinder.
* gnu/packages/chemistry.scm (domainfinder): Delete variable.
2022-05-31 14:52:22 -04:00
Ludovic Courtès 8394619bac
gnu: Simplify package inputs.
This commit was obtained by running:

  ./pre-inst-env guix style

without any additional argument.
2021-12-13 17:48:25 +01:00
Mathieu Othacehe a1eca979fb
Merge remote-tracking branch 'origin/master' into core-updates-frozen. 2021-10-12 17:46:23 +00:00
Ricardo Wurmus cbb76da1f6
gnu: Add python-pymol.
* gnu/packages/chemistry.scm (python-pymol): New variable.
2021-09-20 16:01:08 +02:00
Ludovic Courtès bc64d9554b
gnu: Use 'search-input-file' when looking for executables.
* gnu/packages/admin.scm (isc-dhcp): Use 'search-input-file' when
looking for executables.
* gnu/packages/audio.scm (ableton-link): Likewise.
* gnu/packages/benchmark.scm (fio): Likewise.
* gnu/packages/bioinformatics.scm (roary): Likewise.
(ngless): Likewise.
* gnu/packages/boost.scm (boost-for-irods): Likewise.
* gnu/packages/bootloaders.scm (grub): Likewise.
(grub-efi): Likewise.
* gnu/packages/chemistry.scm (inchi): Likewise.
* gnu/packages/dictionaries.scm (ding): Likewise.
* gnu/packages/dlang.scm (ldc): Likewise.
* gnu/packages/education.scm (childsplay): Likewise.
* gnu/packages/emacs-xyz.scm (emacs-hyperbole): Likewise.
(emacs-haskell-mode): Likewise.
(emacs-auctex): Likewise.
(emacs-ggtags): Likewise.
(emacs-graphviz-dot-mode): Likewise.
(emacs-flycheck-grammalecte): Likewise.
(emacs-counsel-notmuch): Likewise.
(emacspeak): Likewise.
(emacs-exwm): Likewise.
(emacs-exwm-x): Likewise.
(emacs-treemacs): Likewise.
(emacs-telega): Likewise.
(emacs-exiftool): Likewise.
* gnu/packages/emulators.scm (higan): Likewise.
* gnu/packages/engineering.scm (freehdl): Likewise.
(librepcb): Likewise.
* gnu/packages/entr.scm (entr): Likewise.
* gnu/packages/file-systems.scm (libeatmydata): Likewise.
(xfstests): Likewise.
(mergerfs): Likewise.
(mergerfs-tools): Likewise.
* gnu/packages/finance.scm (monero-gui): Likewise.
* gnu/packages/flashing-tools.scm (flashrom): Likewise.
* gnu/packages/fontutils.scm (fontforge): Likewise.
* gnu/packages/game-development.scm (python2-renpy): Likewise.
* gnu/packages/games.scm (opensurge): Likewise.
(xboard): Likewise.
(hyperrogue): Likewise.
(flare-game): Likewise.
(chessx): Likewise.
* gnu/packages/geo.scm (grass): Likewise.
* gnu/packages/glib.scm (glib): Likewise.
* gnu/packages/gnome.scm (mm-common): Likewise.
(network-manager-openvpn): Likewise.
(network-manager-vpnc): Likewise.
(network-manager-openconnect): Likewise.
(apostrophe): Likewise.
* gnu/packages/gnupg.scm (pius): Likewise.
(jetring): Likewise.
* gnu/packages/gnuzilla.scm (icedove): Likewise.
* gnu/packages/golang.scm (go-1.4): Likewise.
* gnu/packages/graphviz.scm (xdot): Likewise.
* gnu/packages/guile-xyz.scm (jupyter-guile-kernel): Likewise.
* gnu/packages/haskell-xyz.scm (ghc-hindent): Likewise.
* gnu/packages/ibus.scm (ibus): Likewise.
* gnu/packages/image.scm (phockup): Likewise.
* gnu/packages/irc.scm (quassel): Likewise.
* gnu/packages/java.scm (drip): Likewise.
(ant-bootstrap): Likewise.
(tla2tools): Likewise.
* gnu/packages/julia.scm (julia): Likewise.
* gnu/packages/less.scm (lesspipe): Likewise.
* gnu/packages/libreoffice.scm (libreoffice): Likewise.
* gnu/packages/linux.scm (fuse): Likewise.
(lm-sensors): Likewise.
(bluez): Likewise.
(fakeroot): Likewise.
(inputattach): Likewise.
* gnu/packages/lisp-xyz.scm (sbcl-cl-diskspace): Likewise.
* gnu/packages/lisp.scm (lisp-repl-core-dumper): Likewise.
* gnu/packages/lua.scm (fennel): Likewise.
* gnu/packages/lxde.scm (spacefm): Likewise.
* gnu/packages/mail.scm (public-inbox): Likewise.
* gnu/packages/maths.scm (hdf-java): Likewise.
(maxima): Likewise.
(frama-c): Likewise.
* gnu/packages/messaging.scm (libgadu): Likewise.
* gnu/packages/music.scm (denemo): Likewise.
(curseradio): Likewise.
* gnu/packages/netpbm.scm (netpbm): Likewise.
* gnu/packages/networking.scm (blueman): Likewise.
(squid): Likewise.
(aircrack-ng): Likewise.
* gnu/packages/node.scm (node): Likewise.
(node-llparse-frontend-bootstrap): Likewise.
(node-llparse-bootstrap): Likewise.
(llhttp-bootstrap): Likewise.
(node-lts): Likewise.
* gnu/packages/ocaml.scm (ocaml-4.11): Likewise.
(opam): Likewise.
(ocaml-graph): Likewise.
* gnu/packages/orpheus.scm (orpheus): Likewise.
* gnu/packages/password-utils.scm (password-store): Likewise.
* gnu/packages/python.scm (pypy3): Likewise.
* gnu/packages/qt.scm (qt5ct): Likewise.
* gnu/packages/radio.scm (libosmo-dsp): Likewise.
* gnu/packages/ruby.scm (ruby-pandoc-ruby): Likewise.
* gnu/packages/rust.scm (rust-1.30): Likewise.
* gnu/packages/screen.scm (byobu): Likewise.
* gnu/packages/statistics.scm (r-with-tests): Likewise.
* gnu/packages/suckless.scm (surf): Likewise.
* gnu/packages/syndication.scm (gfeeds): Likewise.
* gnu/packages/telephony.scm (mumble): Likewise.
* gnu/packages/terminals.scm (alacritty): Likewise.
* gnu/packages/tex.scm (texlive-bin): Likewise.
* gnu/packages/uml.scm (plantuml): Likewise.
* gnu/packages/version-control.scm (python-git-multimail): Likewise.
(gitolite): Likewise.
(hg-commitsigs): Likewise.
(git-when-merged): Likewise.
(git-imerge): Likewise.
(gita): Likewise.
* gnu/packages/video.scm (you-get): Likewise.
* gnu/packages/vim.scm (eovim): Likewise.
* gnu/packages/virtualization.scm (qemu): Likewise.
(virt-manager): Likewise.
(criu): Likewise.
* gnu/packages/vpn.scm (strongswan): Likewise.
(xl2tpd): Likewise.
* gnu/packages/wm.scm (i3lock-fancy): Likewise.
* gnu/packages/wxwidgets.scm (python-wxpython): Likewise.
(python2-wxpython): Likewise.
* gnu/packages/xdisorg.scm (autorandr): Likewise.
* gnu/packages/xorg.scm (hackneyed-x11-cursors): Likewise.
(v86d): Likewise.
(mkfontdir): Likewise.
(xpra): Likewise.
2021-07-24 16:23:23 +02:00
Maxim Cournoyer ea0a51071e
gnu: Rename qtbase to qtbase-5.
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.
2021-06-14 00:24:42 -04:00
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