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[bug#58261] [PATCH v2 00/13] Add rdkit v2.
From: |
David Elsing |
Subject: |
[bug#58261] [PATCH v2 00/13] Add rdkit v2. |
Date: |
Fri, 7 Oct 2022 15:21:37 +0000 |
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
- [bug#58261] [PATCH 07/11] gnu: Add freesasa., (continued)
[bug#58261] [PATCH 05/11] gnu: Add optionparser., David Elsing, 2022/10/02
[bug#58261] [PATCH 06/11] gnu: Add gemmi., David Elsing, 2022/10/02
[bug#58261] [PATCH v2 00/13] Add rdkit v2.,
David Elsing <=
[bug#58261] [PATCH v3 02/15] gnu: Add pocketfft-cpp., David Elsing, 2022/10/13
[bug#58261] [PATCH v3 01/15] gnu: Add fast-float., David Elsing, 2022/10/13
[bug#58261] [PATCH v3 06/15] gnu: Add optionparser., David Elsing, 2022/10/13
[bug#58261] [PATCH v3 05/15] gnu: Add tinydir., David Elsing, 2022/10/13
[bug#58261] [PATCH v3 03/15] gnu: Add sajson., David Elsing, 2022/10/13