tproffen / diffusecode Goto Github PK

Hi there,
i tried compiling DiffuseCode on a Windows Computer.
This is what i did:

1. Download and install gfortran:
   http://users.humboldt.edu/finneyb/gfortran-windows-20140629.exe
2. Download and install cmake:
   http://www.cmake.org/files/v3.1/cmake-3.1.0-win32-x86.exe
3. Download all the source files to DiffuseCode
4. Running the following command inside the DiffuseBuild directory:
   cmake ..\DiffuseCode
   This gave me the following output:
   
5. so i changed the command to:
   cmake ..\DiffuseCode -G "MinGW Makefiles"
   This gave me the following output:
   
6. So i installed readline for windows:
   http://gnuwin32.sourceforge.net/packages/readline.htm (readline-5.0-1-setup.exe)

But this did not change the output.
Does anyone have an idea on how to solve this problem?
Using Ubuntu 14.04 i was able to compile and install after installing the libreadline6-dev package.

hello, I'm trying to install Discus on a M1 mac book and there seems to be a compilation problem due to the chip-architecture. In particular, it tells me the following:

gfortran -o pgdemo1 ../src/pgplot/examples/pgdemo1.f -Lpwd -lpgplot -lpng -lz -L/usr/X11R6/lib -lX11 -L -lgcc -lm -lc
ld: warning: directory not found for option '-L-lgcc'
ld: unsupported tapi file type '!tapi-tbd' in YAML file '/Library/Developer/CommandLineTools/SDKs/MacOSX13.sdk/usr/lib/libc.tbd' for architecture arm64

Do you by chance know a simple fix for this?
Thanks in advance!

Hi,
Could you please advise on how to install Nexus F90 on mac. I looked at the Nexuscode on github but it does not seems to support mac or maybe I do not know how to install it!

Thanks.

Hi Thomas！
The version of the server system in our laboratory is too old (rethat6.4) and cannot be connected to the Internet due to a virus. Our gcc version is 4.4.7. During the compilation of the source code package ccmake, the compilation cannot continue due to the gcc version problem. Do you have any suggestions? ,

Good morning,
I'm trying to install discus on my work computer (windows10) but even following the procedure of the pdf installation document to a T every time I run into the same error, which seems to be that the program doesn't create all the directories that it will later call, and doesn't actually provide a bat file.

Mode LastWriteTime Length Name

d----- 28-6-2021 10:29 DISCUS_INSTALLATION
Ubuntu2004 is already installed
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
100 128 100 128 0 0 128 0 0:00:01 --:--:-- 0:00:01 390
% Total % Received % Xferd Average Speed Time Time Time Current
Dload Upload Total Spent Left Speed
100 625 100 625 0 0 625 0 0:00:01 --:--:-- 0:00:01 1213
100 4428 100 4428 0 0 4428 0 0:00:01 --:--:-- 0:00:01 4428
Access is denied.
COPY DiscusWsl
Copy-item : Cannot find path 'C:\Users\DISCUS_INSTALLATION\DiscusWSL' because it does not exist.
At C:\Users\P70067115\Downloads\bbb_install_suite_Windows10_WSL.ps1:96 char:1

• Copy-item -Recurse -Force DiscusWSL\ -Destination "C:\Program Files ( ...

•   + CategoryInfo          : ObjectNotFound: (C:\Users\DISCUS_INSTALLATION\DiscusWSL\:String) [Copy-Item], ItemNotFou
   ndException
    + FullyQualifiedErrorId : PathNotFound,Microsoft.PowerShell.Commands.CopyItemCommand
  
  

W_USER P70067115
SourceFileLocation C:\Program Files (x86)\DiscusWSL\discus_suite_ps1.bat
ShortcutLocation C:\Users\P70067115\Desktop\DiscusSUITE_WSL.lnk
VcXsrv is already installed
& : The term 'C:\Program Files (x86)\DiscusWSL\discus_suite_ps1.bat' is not recognized as the name of a cmdlet,
function, script file, or operable program. Check the spelling of the name, or if a path was included, verify that the
path is correct and try again.
At C:\Users\P70067115\Downloads\bbb_install_suite_Windows10_WSL.ps1:131 char:3

• & "C:\Program Files (x86)\DiscusWSL\discus_suite_ps1.bat"

• + CategoryInfo          : ObjectNotFound: (C:\Program File...s_suite_ps1.bat:String) [], CommandNotFoundException
  + FullyQualifiedErrorId : CommandNotFoundException
  
  
  

Could you advise on how to fix this?

Cheers,
Giuditta

Hi,
I'm running simulations of a structure with stacking faults on a Windows 10 PC with the 6.14 version of DISCUS.
When I try to generate powder diffraction data, I observe different results depending on the size of the sample (in the stacking direction or in the layer plane), whatever the combination of four and calc command I use. This seems to be quite systematic but despite many trials (see attached files) I don't understand where it comes from. The code used and simulated diffractogram for a perfect powder (infinite crystallites) are attached too.
Thank you by advance for your help...

FP

butanol_layers.zip
Pb_discus.pdf
simul_butanol_lambda_corrige.txt

I am trying to activate molecule mode in the mmc sublevel.

It seems that "set mole" was a command previously available in the mc sublevel, but in the mmc sublevel these commands seem to be in the source code but do not work when run.

Dear developer, I use bbb---.sh or source code package to compile and install on my personal workstation. When I make it, I get the same error! I googled but didn't find the reason for the error, hope you can help me. Greatful!

`[ 37%] Building Fortran object kuplot/prog/CMakeFiles/kuplot_all.dir/kuplot_load_h5.f90.o
/home/bigsybo/Data_centos/Programs/XRD_programs/DISCUS/DiffuseCode-v.6.11.01/kuplot/prog/kuplot_load_h5.f90:5.4:

USE hdf5
1
Fatal Error: File 'hdf5.mod' opened at (1) is not a GNU Fortran module file
make[2]: *** [kuplot/prog/CMakeFiles/kuplot_all.dir/kuplot_load_h5.f90.o] Error 1
make[2]: *** Waiting for unfinished jobs....
[ 37%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_do_exit.f90.o
[ 37%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/compare.f90.o
[ 38%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/initialise.f90.o
[ 38%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_loop.f90.o
[ 38%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_upd_par.f90.o
make[1]: *** [kuplot/prog/CMakeFiles/kuplot_all.dir/all] Error 2
make[1]: *** Waiting for unfinished jobs....
[ 38%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_set_sub.f90.o
[ 38%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_add_param.f90.o
[ 39%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_set_gen.f90.o
[ 39%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_release.f90.o
[ 39%] Building Fortran object diffev/prog/CMakeFiles/diffev_all.dir/diffev_kdo.f90.o
[ 40%] Linking Fortran static library libdiffev_all.a
[ 40%] Built target diffev_all
make: *** [all] Error 2
`

Dear maintainers,

I'm a new user and downlaoded the 5.14.0 sources to build on a

4.13.11-1-ARCH #1 SMP PREEMPT x86_64 GNU/Linux

using gfortran with

gcc version 7.2.0 (GCC)

This throws the following error (sorry for the formatting, github does not seem to like the cmake output):

`[ 2%] Built target lib_f90c
[ 2%] Building Fortran object lib_f90/CMakeFiles/lib_f90.dir/random_state_mod.f90.o
discus/DiffuseCode-5.14.0/lib_f90/random_state_mod.f90:67:27:

   CALL RANDOM_SEED(PUT=seed_val)
                       1

Error: Size of 'put' argument of 'random_seed' intrinsic at (1) too small (12/33)
discus/DiffuseCode-5.14.0/lib_f90/random_state_mod.f90:72:27:

   CALL RANDOM_SEED(PUT=seed_val)
                       1

Error: Size of 'put' argument of 'random_seed' intrinsic at (1) too small (12/33)
discus/DiffuseCode-5.14.0/lib_f90/random_state_mod.f90:77:24:

CALL RANDOM_SEED(PUT=seed_val)
                    1

Error: Size of 'put' argument of 'random_seed' intrinsic at (1) too small (12/33)
discus/DiffuseCode-5.14.0/lib_f90/random_state_mod.f90:35:21:

CALL RANDOM_SEED(GET=seed_val)
1
Error: Size of 'get' argument of 'random_seed' intrinsic at (1) too small (12/33)
`

As the release notes mention changes to the random number generation this seems to be a bug, version 13 builds without errors on the same machine.

Edit:

make install of version 13 fails with an error that seems related to the other issue already posted before:
file INSTALL cannot find "/usr/include/grfont.dat".

I fixed that by manually copying the file. A second error was

file INSTALL cannot find "/usr/include/pgxwin_server"

This file for me was in /usr/bin/ so I fixed this via a symlink.

Hi,
I'm running a test refinement on powder diffraction data on a Windows 10 PC with the 6.12.07 version of DISCUS.
The code ends up with following error ( APPL Volume of unit cell <= zero *** -35 *** / ***MAC *** Error in macro line: 33 Level 1 ***). The same code/directory works perfectly on version 6.08.02 on a Linux Ubuntu PC.
Refinement_X-pdf.zip

I don't see what can cause this error...
Thank you for your help (and the software itself !),
F.P.

I noticed that -openmp is used while it should be -qopenmp for ifort nowadays.
Please find attached a patch file for version 6.12.03.
ifort-patch.txt

Hi,

I recently installed DISCUS 6.08.02 using WSL and have been working through the Cookbook examples. I have begun to experience an intermittent issue that is difficult to reproduce.

This issue is that I will sometimes try to execute a macro only to have an error arise:

suite > @macro, 1,2,3
***MAC*** Macro not found                                              *** -12 ***

The macro is in the directory, and shows up with:

>system dir

This will persist with any of the macros in the directory once the error appears. Sometimes, changing the directory and running macros in the new directory will work. Restarting DISCUS_Suite through >exit sometimes, but not always, fixes the issue. I can still execute command line commands, but any attempt to call a macro will result in the above error.

I have tried removing any access permissions from the directory, this does not seem to change anything.

I notice that this will also persist if I mistype the name of a macro

Trying to compile v6.12.03 using ifort 19.1, I get following error:

[ 93%] Building Fortran object discus/prog/CMakeFiles/discus_all.dir/discus_exp2pdf_run.f90.o
[...]/DIFFUSE_INSTALL/develop/DiffuseCode/discus/prog/discus_exp2pdf_run.f90(285): error #6406: Conflicting attributes or multiple declaration of name.   [POWDER]
use powder
----^
compilation aborted for [...]/DIFFUSE_INSTALL/develop/DiffuseCode/discus/prog/discus_exp2pdf_run.f90 (code 1)

Any suggestion to fix this? Many thanks!

Hi,
I've installed discus on my mac and while discus seem to work ok, no plotting functionality is working. I have pgplot installed an working and in the PATH.

I've tried to re-install discus but the error witgh kuplot remains:
Install the project...
-- Install configuration: ""
-- Installing: /usr/local/bin/mixscat
-- Installing: /usr/local/share/mixscat.hlp
-- Up-to-date: /usr/local/share/mixscat/systest.mac
-- Installing: /usr/local/bin/discus
-- Installing: /usr/local/share/discus.hlp
-- Up-to-date: /usr/local/share/color.map
-- Up-to-date: /usr/local/share/discus/systest.mac
-- Installing: /usr/local/bin/diffev
-- Installing: /usr/local/share/diffev.hlp
-- Up-to-date: /usr/local/share/diffev/modify_trial.mac
-- Up-to-date: /usr/local/share/diffev/systest.mac
-- Installing: /usr/local/bin/kuplot
-- Installing: /usr/local/share/kuplot.hlp
CMake Error at kuplot/prog/cmake_install.cmake:66 (file):
file INSTALL cannot find "//grfont.dat".
Call Stack (most recent call first):
cmake_install.cmake:36 (include)

make: *** [install] Error 1

Could you please help.
Thanks