[Wien] XCrySDen Version: 1.6.2

[Gavin Abo]

It might not work for other Linux distributions, but should it help, the 
following is what I did to install XCrySDen 1.6.2 for Ubuntu 22.04.2 LTS 
[1].


First, I checked if my system was set to Wayland or X11 [2]:


username at computername:~/Desktop$ grep Wayland /etc/gdm3/custom.conf
#WaylandEnable=false


The above shows that Ubuntu after installation was set to Wayland.


For using sudo commands, I had to be an administrator (or I had to ask 
my administrator to do those steps).


The custom.conf file was edited [3]:


username at computername:~/Desktop$ sudo gedit /etc/gdm3/custom.conf
...

username at computername:~/Desktop$ grep Wayland /etc/gdm3/custom.conf
WaylandEnable=false


The above shows the edit to custom.conf that removed the comment (#) for 
setting Wayland to false for enabling X11.


The computer was restarted to change Wayland to X11.


XCrySDen 1.6.2 was installed using:


username at computername:~/Desktop$ sudo apt install xcrysden
...


Since I wanted to use XCrySDen in w2web, XCRYSDEN_TOPDIR variable was 
set in the .basrhc using:


username at computername:~/Desktop$ gedit ~/.bashrc
username at computername:~/Desktop$ grep XCRYSDEN ~/.bashrc
export XCRYSDEN_TOPDIR=/usr/bin
username at computername:~/Desktop$ source ~/.bashrc


The w2web was started up:


username at computername:~/Desktop$ w2web
...


Then, I navigated to and clicked "view structure" in w2web. Then, the 
struct file was displayed [4].


[1] https://ubuntu.com/download/desktop

[2] 
https://unix.stackexchange.com/questions/202891/how-to-know-whether-wayland-or-x11-is-being-used

[3] 
https://askubuntu.com/questions/1410256/how-do-i-use-x-instead-of-wayland-on-22-04 


[4] 
https://raw.githubusercontent.com/gsabo/xcrysden-Patches/main/Ubuntu%2022.04.2%20XCrySDen%201.6.2.png 



Kind Regards,

Gavin

WIEN2k user


On 3/25/2023 1:47 AM, Peter Blaha wrote:
>
> The semishared version has most libraries included and runs on almost 
> any Linux system.
>
> For the more recent version, the  developers provide only a "shared" 
> version, i.e. most libraries are NOT included, but must be present on 
> your Linux system.
>
> On their website it is mentioned what libraries you need. At least you 
> miss
>
> libfftw3.so.3
>
> but probably also others.
>
>
> PS: I still use on most computers 1.5.60, as I do not want to install 
> all  the necessary libraries on all my machines.
>
>
>
> Am 25.03.2023 um 01:31 schrieb delamora:
>> The only difference is
>> semishared => shared
>>
>> ------------------------------------------------------------------------
>> *De:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de 
>> delamora <delamora at unam.mx>
>> *Enviado:* viernes, 24 de marzo de 2023 06:28 p. m.
>> *Para:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> *Asunto:* [Wien] XCrySDen Version: 1.6.2
>> Dear WIEN2k community
>> I am having trouble with XCrySDen, if I use;
>> xcrysden-1.5.60-bin-semishared
>> I have no problem, but if I use
>>           xcrysden-1.6.2-bin-shared
>>
>> +-----------------------------------------------------------------+
>> |*****************************************************************|
>> |*                                     *|
>> |*  XCrySDen -- (X-Window) CRYstalline Structures and DENsities  *|
>> |*               = ===         =              ===        *|
>> |*---------------------------------------------------------------*|
>> |*                                     *|
>> |*    Anton Kokalj (tone.kokalj at ijs.si)                  *|
>> |*    Jozef Stefan Institute, Ljubljana, Slovenia                *|
>> |*                                     *|
>> |*    Copyright (c) 1996--2019 by Anton Kokalj                   *|
>> |*                                     *|
>> |*****************************************************************|
>> +-----------------------------------------------------------------+
>>
>>   Version: 1.6.2
>>
>>   Please report bugs to: tone.kokalj at ijs.si
>>
>>
>>   TERMS OF USE:
>>   -------------
>>   XCRYSDEN is released under the GNU General Public License.
>>
>>   Whenever graphics generated by XCRYSDEN are used in scientific
>>   publications, it shall be greatly appreciated to include an explicit
>>   reference. The preferred form is the following:
>>
>>   [ref] A. Kokalj, J. Mol. Graph. Model., Vol. 17, pp. 176-179, 1999.
>>         Code available from http://www.xcrysden.org/.
>>
>> XCRYSDEN_TOPDIR=/home/Programas/xcrysden-1.6.2-bin-shared
>> XCRYSDEN_SCRATCH=/home/pablo/xcrys_tmp
>>
>> /home/Programas/xcrysden-1.6.2-bin-shared/bin/xcrys: error while 
>> loading shared libraries: libfftw3.so.3: cannot open shared object 
>> file: No such file or directory
>>
>> -----------------
>> For the
>> xcrysden-1.5.60-bin-shared
>> I get the same answer, except for the line
>>  "Version: 1.6.2"
>>
>> Saludos
>>
>> Pablo
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> -- 
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email:peter.blaha at tuwien.ac.at           
> WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
> -------------------------------------------------------------------------
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