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Author SHA1 Message Date
Dynamics of Condensed Matter
6a4e44fd68
"Make it nice": GFN2-xTB (#5162) 
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
 2026-05-10 01:34:44 +02:00
Ole Schütt
2a57904baa Fix doxygen build 2024-05-03 12:03:28 +02:00
Ole Schütt
443130275c precommit: Wrap Markdown lines after 100 characters 2023-11-14 12:47:36 +01:00
Ole Schütt
786bc82ff9 precommit: Switch from markdownlint to mdformat 2022-11-06 16:15:27 +01:00
Ole Schütt
895ec07cf5 precommit: Upgrade to Ubuntu 22.04 2022-05-11 14:17:18 +02:00
Eisuke Kawashima
85e7b7d615
Python: PEP8 fixes (#1926) 
* fix [E401](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E711](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E713](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [E722](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [W601](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)

* fix [W605](https://github.com/PyCQA/pycodestyle/blob/2.8.0/docs/intro.rst#error-codes)
 2022-02-03 11:35:01 +01:00
Ole Schütt
6a330cddb3 Remove tabs and trailing spaces 2021-03-11 20:06:46 +01:00
Ole Schütt
16d1cb426a Fix remaining shellcheck errors 2021-03-10 15:59:13 +01:00
Ole Schütt
d59a3ad777 Format all shell scripts 2021-02-18 00:33:20 +01:00
Ole Schütt
9f2f511559 Toolchain: Fix doxify on Fedora 2020-11-17 14:07:30 +01:00
Ole Schütt
67d412b930 Set encoding explicitly to utf8 in Python and Perl 2020-10-19 11:25:10 +02:00
Ole Schütt
d70bb55f0f Revive Doxygen 2020-09-03 17:56:54 +02:00
Ole Schütt
243f8aaefc Format Markdown files to comply with Linter 2020-08-25 12:57:37 +02:00
Ole Schütt
8ba70f2a84 Move to Python3 2020-05-24 21:28:39 +02:00
Eisuke Kawashima
40b9ef4da9 Fix typo 2020-03-12 16:48:53 +01:00
Tiziano Müller
5190897853 doxify: fix unnecessary drop of double semicolons 
the following is valid Fortran:

    mystr = "abc&
        &def"

and is equivalent to:

    mystr = "abcdef"

but the current version of the `doxify.sh` script strips it since
`fixcomments.pl` assumed that all ampersands are line continuations.
 2020-01-08 11:30:37 +01:00
Ole Schütt
5cf83a5d61 Increment CP2K development version number 2019-12-23 15:41:27 +01:00
Tiziano Müller
00994b21d9 doxify: cleanup scripts 2019-09-30 11:29:42 +02:00
shoshijak
83e95b3a85 READMEs: markdown-ify, add links, fix typos 2018-12-18 10:45:59 +01:00
Matthias Krack
c0d6228232 Update release number 
svn-origin-rev: 18468
 2018-06-11 12:12:36 +00:00
Jürg Hutter
ad40a65488 doxify: use \return for return values (Tiziano Mueller) 
`\retval` is for documenting specific return values, example:

    https://github.com/doxygen/doxygen/blob/master/testing/026_exception.cpp

While `\return` is for the general return of a function, which is what
we intended.  And since a function can have only one return value, there
is also no need to specify its name.



svn-origin-rev: 18316
 2018-03-13 17:10:34 +00:00
Matthias Krack
43cad5265d Increment CP2K development version number 
svn-origin-rev: 18096
 2017-10-24 12:08:10 +00:00
Patrick Seewald
b5f4330698 follow-up to r17664 (minor fix) 
svn-origin-rev: 17665
 2017-01-07 22:16:18 +00:00
Patrick Seewald
9e3aa892df deactivate prettify and doxify for files containing fypp directives 
svn-origin-rev: 17664
 2017-01-07 21:16:16 +00:00
Matthias Krack
fd4e8c1930 Increment CP2K development version number 
svn-origin-rev: 17464
 2016-10-05 16:51:34 +00:00
Patrick Seewald
717cf36947 New defaults for prettify: 
- auto-indentation, auto-alignment and whitespace formatting
- relative indentation width of 3 characters
- upcasing OpenMP statements
- removal of extraneous whitespace and consecutive blank lines
- extending line length for declarations and doxygen boxes to 100 characters


svn-origin-rev: 16762
 2016-04-01 05:51:17 +00:00
Matthias Krack
39a7ad5a50 Increment CP2K development version number 
svn-origin-rev: 16462
 2015-12-22 13:01:09 +00:00
Ole Schütt
80018b8907 doxify: Abort in case of problems 
svn-origin-rev: 15510
 2015-06-24 16:05:25 +00:00
Ole Schütt
23c59a97a5 doxify: Remove dependence on Log module 
svn-origin-rev: 15509
 2015-06-24 15:57:29 +00:00
Andreas Glöß
413ab1d7cb Correct typo. 
svn-origin-rev: 15309
 2015-05-09 07:12:53 +00:00
Ole Schütt
aea6695b3c Doxify: Use mktemp instead of hard-coded filenames 
svn-origin-rev: 15089
 2015-02-19 16:38:43 +00:00
Matthias Krack
63dc60ba8e Increment CP2K development version number 
svn-origin-rev: 14882
 2014-12-22 10:33:47 +00:00
Iain Bethune
df478976c2 Refactored version of the doxify script, including correct handling of 
FUNCTIONs with implicit return variables and parameters called 'RESULT'.
Includes Log4Perl module for those perl environments where it is not
installed. (Jeremy Nowell)


svn-origin-rev: 14847
 2014-12-15 13:11:50 +00:00
Ole Schütt
1e83b793d0 Update Doxyfile for doxygen version 1.8.1 
svn-origin-rev: 14507
 2014-10-30 12:19:51 +00:00
Ole Schütt
107d8425b1 fixcomments.pl: Simply remove empty unmatched procedure args 
svn-origin-rev: 14379
 2014-10-02 11:57:54 +00:00
Ole Schütt
ec22f5123c Move Doxyfile.template into tools/doxify 
svn-origin-rev: 14260
 2014-09-08 09:34:47 +00:00
Iain Bethune
b19e367a1f Only touch the original file if doxify actually made a change 
svn-origin-rev: 14233
 2014-08-28 19:45:14 +00:00
Iain Bethune
6013b1a0f1 Modify doxify to correctly process equations in comment blocks, and apply it to the code. 
svn-origin-rev: 14151
 2014-07-25 13:53:25 +00:00
Iain Bethune
cee712dae3 doxify: correctly print params for functions with a RETURN(), better subroutine name pattern match to allow use with template files 
svn-origin-rev: 14145
 2014-07-24 21:02:11 +00:00
Iain Bethune
b1fb301f28 doxify: always print out header in exactly the same order 
svn-origin-rev: 14144
 2014-07-24 12:39:06 +00:00
Iain Bethune
b987fc55e9 doxify fixes: add to distclean target, use \retval instead of \return, avoid duplicating comment lines 
svn-origin-rev: 14143
 2014-07-24 09:44:27 +00:00
Iain Bethune
0423857c3b Rename script to doxify. Fixes to properly handle \param[in/out] and function return types (Fiona Reid) 
svn-origin-rev: 14142
 2014-07-23 09:42:53 +00:00