[xcrysden] New XCRYSDEN version: 1.6.2

[Tone Kokalj]

On Mon, 2019-12-30 at 07:49 -0700, Gavin Abo wrote:
> Tone,
> Thanks for the new XCrySDen version. It looks like the new 1.6.2
> version has the WIEN2k k-point improvement [1] and a gfortran 8.2.0
> fix [2].  Even though, I'm not seeing it mentioned on the News
> webpage [3].

The "Bug fixes" description on the News" indeed does not mention all
fixed bugs. 

> It looks like the popular Linux precompiled semishared version is not
> available for 1.6.2.

But the shared version is available. The reason is that it is very easy
to install the required system libraries with a linux-distro package
manager system (such as apt for Debian). Required libraries are listed
on the Download page.

>   It took me some time to figure out what packages I needed for
> Ubuntu 18.04.3 LTS to install it from the source code instead,

Thanks for the feednack. Note that needed packages for compilation are
stated in ./system/README file (but perhaps some are missing).



> If it helps other Ubuntu
> users, the packages I had to install to build it are listed below:
> In a Ubuntu 18.04.3 LTS terminal, entered the commands:
> cd ~
> sudo apt update
> sudo apt install libquadmath0 gfortran build-essential libglu1-mesa-
> dev libtogl-dev tcl-dev tk-dev libfftw3-dev libxmu-dev
> wget http://www.xcrysden.org/download/xcrysden-1.6.2.tar.gz
> tar xvf xcrysden-1.6.2.tar.gz
> cd xcrysden-1.6.2
> cp ./system/Make.sys-shared Make.sys
> make all
> cd scripts
> ./xcConfigure.sh


Note that "./xcConfigure.sh" is obsolete (I should purge it). All that
is required is to add xcrysden top directory to the PATH (or make a
link from a directory that is on the PATH to the xcrysden script).
Optionally one can also define XCRYSDEN_TOPDIR enviromental variable in
~/.bashrc.

Best regards, 
Tone Kokalj
-- 
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax: +386-1-251-9385)


> source ~/.bashrc
> xcrysden
> 
> [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg1
> 5219.html
> [2] http://www.democritos.it/pipermail/xcrysden/2018-October/001929.h
> tml
> [3] http://www.xcrysden.org/News.html
> Sincerely,
> Gavin
> On 10/28/2019 10:21 AM, Tone Kokalj wrote:
> > Dear colleagues,
> > 
> > I would like to inform you about new xcrysden version 1.6, which
> > includes several new features and bug fixes, documented here:
> > http://www.xcrysden.org/News.html 
> > Perhaps, the most useful new feature is the "reload" button, which
> > reloads the structure from the file.
> > 
> > New version is available in source form and as precompiled for
> > Linux,
> > MacOS, and Windows. For more details see:
> > http://www.xcrysden.org/Download.html
> > 
> > Best regards, 
> > Tone Kokalj
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden