Search found 19 matches

by abokhanc
Wed Dec 03, 2014 8:05 pm
Forum: Improving ABINIT
Topic: Difficulty creating a new test
Replies: 6
Views: 7484

Re: Difficulty creating a new test

Can you please give me his email.

Thank you,
by abokhanc
Mon Nov 17, 2014 4:15 pm
Forum: Improving ABINIT
Topic: Difficulty creating a new test
Replies: 6
Views: 7484

Re: Difficulty creating a new test

So here is what I've got for my t01.in : #%%<BEGIN TEST_INFO> #%% [setup] #%% executable = fold2Bloch #%% [files] #%% files_to_test = #%% t01.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = #%% keywords = fold2B...
by abokhanc
Mon Nov 10, 2014 3:37 pm
Forum: Improving ABINIT
Topic: Difficulty creating a new test
Replies: 6
Views: 7484

Difficulty creating a new test

Hi all, I'm trying to make a new test for my fold2Bloch utility, which is being integrated into abinit-7.11.2. The documentation says to edit the parser in testsuite.py, but I'm not sure where to start. I know I need to change the executable and other parameters in the tXX.in file, as well as my out...
by abokhanc
Thu Oct 23, 2014 3:16 pm
Forum: Improving ABINIT
Topic: Error running runtests.py [SOLVED]
Replies: 2
Views: 6103

Re: Error running runtests.py [SOLVED]

Thank you

I had to play around with the permissions, because it didn't let me run the script that way in a first place. But it all works now.
by abokhanc
Wed Oct 22, 2014 9:20 pm
Forum: Improving ABINIT
Topic: Error running runtests.py [SOLVED]
Replies: 2
Views: 6103

Error running runtests.py [SOLVED]

Hi all, When i issue: . runtests.py i get the following error: [stud2@feynman abinit-test]$ . runtests.py -bash: This script executes the ABINIT suite of automatic tests.: command not found import: unable to open X server `'. import: unable to open X server `'. import: unable to open X server `'. -b...
by abokhanc
Wed Oct 08, 2014 6:36 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8461

Re: Building a distribution package for Abinit [SOLVED]

Hi Thanks for reviewing the fold2Bloch. However, in order for it to to read _WFK files which are generated by Abinit I am using some of the Abinit functions and types in my main F90 file (fold2Bloch.F90): hdr_io() wfk_open_read() wfk_read_band_block() So for this reason, my understanding is that it ...
by abokhanc
Wed Oct 01, 2014 8:05 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8461

Re: Building a distribution package for Abinit [SOLVED]

Hi, As far as the license goes, it is a free package to be used by the public just like Abinit (I believe GPLv3). The WIEN2K implementation was mentioned in the following article http://www.tbrri.com/~orubel/publications/2014/Rubel_PRB_90_115202.pdf , which will help you understand the purpose and c...
by abokhanc
Thu Sep 25, 2014 6:26 pm
Forum: Configuring and compiling ABINIT
Topic: abinit-7.8.2 makemake error [SOLVED]
Replies: 1
Views: 4508

abinit-7.8.2 makemake error [SOLVED]

Hi, When i run makemake script i get the following error: [makemake] ---> running ./config/scripts/abilint --dependencies --dump_dtset bindings/parser/dtset.pickle . . 1>abilint.out 2>&1 [makemake] Generating dtset source files [makemake] === Synchronization of subsystems === [makemake] Wiping o...
by abokhanc
Wed Sep 24, 2014 5:52 pm
Forum: Configuring and compiling ABINIT
Topic: Building a distribution package for Abinit [SOLVED]
Replies: 5
Views: 8461

Building a distribution package for Abinit [SOLVED]

Hi all, I had recently finished making a new utility for Abinit called fold2Bloch. This utility unfolds first-principle electronic band structure obtained with Abinit code. How would I go about making a stand alone distribution package which can be added on to already installed Abinit? We are curren...
by abokhanc
Wed Sep 17, 2014 6:47 pm
Forum: Configuring and compiling ABINIT
Topic: debug issues [SOLVED]
Replies: 3
Views: 4418

Re: debug issues [SOLVED]

The only *.ac file that i have is configure.ac, and when i put those flags in it doesn't do anything for me. How come --enable-debug doesn't do anything for me when i put that as an argument in my configuration: ../configure --prefix=/home/stud2/bin --disable-mpi --enable-debug FC=ifort CC=icc CXX=icc
by abokhanc
Mon Sep 15, 2014 3:35 pm
Forum: Configuring and compiling ABINIT
Topic: debug issues [SOLVED]
Replies: 3
Views: 4418

debug issues [SOLVED]

Hi all, I'm adding a utility to ABINIT but i ran into some segmentation faults. What is the easiest way to debug those? I tried to reconfigure with --enable-debug=verbose but that did not do anything for me, so how would i start a debug mode? Is there a way not to re-compile the whole abinit package...
by abokhanc
Thu Sep 04, 2014 10:14 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Re: Adding a new utility [SOLVED]

Thank you all very much. It finally compiled my test program so now i can start working in my actual program.

Cheers,

Anton Bokhanchuk
by abokhanc
Thu Sep 04, 2014 5:11 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Re: Adding a new utility [SOLVED]

I thought maybe fallbacks.conf was deleted by a clean up, so i unpacked the original Abinit 7.4.3 archive, yet it still isn't there. Where is this file suppose to come from?
by abokhanc
Wed Sep 03, 2014 5:07 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Re: Adding a new utility [SOLVED]

So after getting all my auto tools up to date, i managed to run the makemake from the abinit top directory and this is what i got: [stud2@feynman abinit-7.4.3]$ config/scripts/makemake [makemake] Starting at 2014/09/03 14:59:43 +0000 [makemake] ------------------------------------- [makemake] === So...
by abokhanc
Thu Aug 21, 2014 7:54 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Re: Adding a new utility [SOLVED]

Hi Jordan, I had noticed that right away and added that line there. I saw a message somewhere (don't remember where, trying to recreate it now) saying i need autotools-1.11. When i type which automake it give me: [stud2@feynman build]$ which automake /usr/bin/automake So it's there, plus the Makefil...
by abokhanc
Wed Aug 20, 2014 8:08 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Re: Adding a new utility [SOLVED]

Thanks for the reply, I've edited the Makefile.am file: #fftprof # fold2Bloch.F90 ---> fold2Bloch fold2Bloch_SOURCES = fold2Bloch.F90 fold2Bloch_CPPFLAGS = \ $(AM_CPPFLAGS) \ $(CPPFLAGS) fold2Bloch_FCFLAGS = \ $(AM_FCFLAGS) \ $(FCFLAGS) fold2Bloch_LDADD = #ioprof Then i recompile and it doesn't seem...
by abokhanc
Mon Aug 18, 2014 5:46 pm
Forum: Configuring and compiling ABINIT
Topic: Adding a new utility [SOLVED]
Replies: 9
Views: 11816

Adding a new utility [SOLVED]

So I have a program that i wrote in .F90 that has a .h and util.F files as part of the package. Are there instructions somewhere that i can follow in order to integrate that program into Abinit so i can run it like cut3d for example?
by abokhanc
Wed Aug 06, 2014 9:08 pm
Forum: Configuring and compiling ABINIT
Topic: Cannot compile Abinit 7.8 [SOLVED]
Replies: 1
Views: 4053

Cannot compile Abinit 7.8 [SOLVED]

After everything configures i try to compile the latest version of Abinit, but i get the following error: caxpy.f:0: error: bad value (native) for -march= switch caxpy.f:0: error: bad value (native) for -mtune= switch make[5]: *** [caxpy.o] Error 1 make[5]: *** Waiting for unfinished jobs.... cdotc....
by abokhanc
Tue Jul 29, 2014 4:37 pm
Forum: Link to other codes
Topic: Reading WFK with external program (fold2Bloch) [SOLVED]
Replies: 3
Views: 6830

Reading WFK with external program (fold2Bloch) [SOLVED]

Hi all, I work for Thunder Bay Regional Research Institute in Thunder Bay, Ontario, Canada. I'm working on development of a program called "fold2Bloch" which can be found at m. fold2Bloch performs unfolding of the wave-spectrum function developed by WIEN2K. It does so by reading the .vecto...