From: David Elsing <david.elsing@posteo.net>
To: 58261@debbugs.gnu.org
Cc: David Elsing <david.elsing@posteo.net>
Subject: [bug#58261] [PATCH v2 00/13] Add rdkit v2.
Date: Fri, 7 Oct 2022 15:21:37 +0000 [thread overview]
Message-ID: <20221007152148.32591-1-david.elsing@posteo.net> (raw)
In-Reply-To: <cover.1664725832.git.david.elsing@posteo.net>
Thanks a lot for your comments, they are very helpful!
Sorry about the descriptions, I took them mostly from upstream. :)
Are they still too short?
I still have the following problems:
* The tests of tinydir contain a bundled fork of cbehave which uses a
(bundled) copy of rlutil, so I left them disabled for now.
* Building the documentation of yaehmop with pdflatex is not reproducible even
though I set FORCE_SOURCE_DATE=1. Is it even necessary to build the
documentation?
* Using @abbr in the description does not work (I also did not find it in any
other package).
Greetings,
David
David Elsing (13):
gnu: Add fast-float.
gnu: Add pocketfft.
gnu: Add sajson.
gnu: Add tinydir.
gnu: Add optionparser.
gnu: Add gemmi.
gnu: Add freesasa.
gnu: Add maeparser.
gnu: Add coordgenlibs.
gnu: Add yaehmop-tightbind.
gnu: Add avalontoolkit.
gnu: Add ringdecomposerlib.
gnu: Add rdkit.
gnu/packages/chemistry.scm | 713 ++++++++++++++++++
gnu/packages/cpp.scm | 232 ++++++
.../patches/gemmi-fix-sajson-types.patch | 11 +
.../rdkit-cmake-external-dependencies.patch | 102 +++
.../patches/sajson-build-with-gcc10.patch | 45 ++
.../sajson-for-gemmi-build-with-gcc10.patch | 45 ++
.../sajson-for-gemmi-numbers-as-strings.patch | 195 +++++
7 files changed, 1343 insertions(+)
create mode 100644 gnu/packages/patches/gemmi-fix-sajson-types.patch
create mode 100644 gnu/packages/patches/rdkit-cmake-external-dependencies.patch
create mode 100644 gnu/packages/patches/sajson-build-with-gcc10.patch
create mode 100644 gnu/packages/patches/sajson-for-gemmi-build-with-gcc10.patch
create mode 100644 gnu/packages/patches/sajson-for-gemmi-numbers-as-strings.patch
--
2.37.0
next prev parent reply other threads:[~2022-10-07 16:15 UTC|newest]
Thread overview: 87+ messages / expand[flat|nested] mbox.gz Atom feed top
2022-10-02 22:55 [bug#58261] [PATCH 00/11] Add rdkit David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 01/11] gnu: Add fast-float David Elsing
2022-10-04 6:57 ` Liliana Marie Prikler via Guix-patches via
2022-10-07 15:08 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 02/11] gnu: Add pocketfft David Elsing
2022-10-04 7:09 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 03/11] gnu: Add sajson David Elsing
2022-10-04 7:22 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 04/11] gnu: Add tinydir David Elsing
2022-10-04 7:27 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:13 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 05/11] gnu: Add optionparser David Elsing
2022-10-04 7:42 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 06/11] gnu: Add gemmi David Elsing
2022-10-04 7:49 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:17 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 07/11] gnu: Add freesasa David Elsing
2022-10-04 8:02 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:19 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 08/11] gnu: Add maeparser David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 09/11] gnu: Add coordgenlibs David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind David Elsing
2022-10-04 7:54 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:25 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 11/11] gnu: Add rdkit David Elsing
2022-10-04 8:13 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:29 ` Liliana Marie Prikler
2022-10-07 15:21 ` David Elsing [this message]
2022-10-09 10:02 ` [bug#58261] [PATCH v2 00/13] Add rdkit v2 Liliana Marie Prikler
2022-10-13 20:58 ` David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 00/15] Add rdkit v3 David Elsing
2022-10-15 14:37 ` bug#58261: " Liliana Marie Prikler
2022-10-17 9:55 ` [bug#58261] " David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 01/15] gnu: Add fast-float David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 02/15] gnu: Add pocketfft-cpp David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 03/15] gnu: Add sajson David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 04/15] gnu: Add cbehave David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 05/15] gnu: Add tinydir David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 06/15] gnu: Add optionparser David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 07/15] gnu: Add sajson-for-gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 08/15] gnu: Add gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 09/15] gnu: Add freesasa David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 10/15] gnu: Add maeparser David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 11/15] gnu: Add coordgenlibs David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 12/15] gnu: Add yaehmop David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 13/15] gnu: Add avalon-toolkit David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 14/15] gnu: Add ringdecomposerlib David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 15/15] gnu: Add rdkit David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 01/13] gnu: Add fast-float David Elsing
2022-10-09 10:04 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 02/13] gnu: Add pocketfft David Elsing
2022-10-09 11:42 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 03/13] gnu: Add sajson David Elsing
2022-10-09 11:46 ` Liliana Marie Prikler
2022-10-13 20:59 ` David Elsing
2022-10-14 21:30 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 04/13] gnu: Add tinydir David Elsing
2022-10-09 11:48 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 05/13] gnu: Add optionparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 06/13] gnu: Add gemmi David Elsing
2022-10-09 11:54 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:32 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 07/13] gnu: Add freesasa David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 08/13] gnu: Add maeparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs David Elsing
2022-10-09 11:56 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 10/13] gnu: Add yaehmop-tightbind David Elsing
2022-10-09 12:02 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:33 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 11/13] gnu: Add avalontoolkit David Elsing
2022-10-09 12:06 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
2022-10-07 15:22 ` [bug#58261] [PATCH v2 12/13] gnu: Add ringdecomposerlib David Elsing
2022-10-07 15:22 ` [bug#58261] [PATCH v2 13/13] gnu: Add rdkit David Elsing
2022-10-09 12:12 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
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