Re: [Wien] WIEN2k Version 19.1

[Peter Blaha]

For the next release we will prepare a script like:

check_minimal_software_requirements.sh, which will be a bash script and 
thus should run everywhere, because it seems that on some systems not 
even a csh is installed by default.


It will check for tcsh and either instructs the user to install a tcsh, 
or set the path properly in all *_lapw scripts.


It will also check for ifort/mkl or gfortran/OpenBlas as minimal 
requirements to install the sequential version of wien2k.


I do NOT intend to check for more sophisticated requirements except 
maybe GNU Make, since this might also not be installed on some 
"Mickey-mouse Linux" ??


On 6/15/19 7:39 PM, Gavin Abo wrote:

*tcsh solution*

If this solution is adopted, I suggest only changing the siteconfig_lapw 
script with csh to tcsh.


Advantages:

1. Simple KISS solution of changing csh to tcsh

2. Developers (e.g. [1]) using csh symbolic link to tcsh do not 
introduce tcsh code into a csh script


3. WIEN2k contains a few tcsh scripts [2], which have been there since 
at least 2016 [3].  Perhaps it is better for users that an uninstall 
tcsh problem is noticed earlier [4] and not later during running of the 
the program were it might be overlooked [5,6].


Disadvantages:

1. On Linux systems with only csh installed as part of the default 
installation, the install script will not work until tcsh is installed


2. The /bin/tcsh path might be different between Linux distributions 
(e.g., /usr/bin/tcsh [7]).  As I think was previously mentioned, 
siteconfig script likely could be updated in the future so a user can 
enter a path and have the scripts updated with the path so that users do 
not have to do it manually similar to what siteconfig_lapw does for perl 
or rsh/ssh.


*csh solution*

Advantages:

1. For Linux systems with only csh installed as part of the default 
installation, siteconfig_lapw should work as it has in the past


Disadvantages:

1. I think I came up with a simple solution that might work, but it may 
be less convenient for software maintenance since if the number of sed 
lines grows, then additional alias and update_makefilesN lines need to 
be made.


There currently are four places in siteconfig_lapw of WIEN2k 19.1 with 
execution of update_makefiles [8].


Change lines:

update_makefiles

to

update_makefiles01
update_makefiles02

Then, breaking the 'alias update_makefiles' into two different alias 
while using a Makefile.tmp1 file seems to work:


alias update_makefiles01 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
  sed -e "s^_FOPT_^$FOPT^" |\\
  sed -e "s^_FPOPT_^$FPOPT^" |\\
  sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
  sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
  sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
  sed -e "s^_R_LIBS_^$R_LIBS^" |\\
  sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
  sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
  sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
  sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
  sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
  sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
  sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
  sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
  sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
  sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
  sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^"> Makefile.tmp1'
alias update_makefiles02 'sed -e "s^_FFTWROOT_^$FFTWROOT^" < 
Makefile.tmp1 |\\

  sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
  sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
  sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
  sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
  sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\
  sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
  sed -e "s^_FC_^$f77^" |\\
  sed -e "s^_MPF_^$MPF^" |\\
  sed -e "s^_CC_^$c77^"> Makefile'

Though, Prof. Marks' solution to change  "alias update_makefiles" to a 
loop might work better [9].  It would likely take more adjustment and 
testing to get that right, though.


I'm thinking the code to do that would be similar to following, but I'm 
missing some code like an if statement to handle the FC and CC cases 
which are unique in that they use $f77 and $c77 for the sed replacement, 
respectively.


alias update_makefiles 'cp Makefile.orig Makefile.tmp1; \\
foreach i (FOPT FPOPT OMP_SWITCH \\
LDFLAGS LDFLAGS DPARALLEL R_LIBS \\
R_LIBS RP_LIBS SCALAPACKROOT SCALAPACK_LIBNAME \\
BLACSROOT BLACS_LIBNAME MKL_TARGET_ARCH \\
LIBXCROOT LIBXC_LIBNAME LIBXC_FORTRAN FFTW_VERSION \\
FFTW_LIB FFTW_LIBNAME ELPAROOT ELPA_VERSION \\
ELPA_LIB ELPA_LIBNAME FC MPF CC) \\
sed -e "s^_$i_^$i^" Makefile.tmp1 > Makefile.tmp2 \\
mv Makefile.tmp2 Makefile.tmp1 \\
end; \\
cp Makefile.tmp1 Makefile'

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html


[2]

username@computername:~/WIEN2k19.1$ grep -R /bin/tcsh *
oldvec2vec:#!/bin/tcsh -f
oldvec2vec_lapw:#!/bin/tcsh -f
opticcopy:#!/bin/tcsh -f
opticcopy_lapw:#!/bin/tcsh -f
qsub-job0-sge:#!/bin/tcsh
qsub-job0-sge:#$ -S /bin/tcsh
qsub-job0-sge_lapw:#!/bin/tcsh
qsub-job0-sge_lapw:#$ -S 

Re: [Wien] WIEN2k Version 19.1

[Laurence Marks]

I strongly suggest the loop. In general use, the length of some of the
variables could be too large even for tcsh. I don't think it is robust to
assume that, for instance, $ELPA is /opt/elpa when it could be a 200+
character long "Some Disk"/"Some Partition"/"Some UserName"/elpa etc.
(Let's assume no DOS with spaces in names.)

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Jun 16, 2019, 14:45 Gavin Abo  wrote:

> The sed works fine and is not a problem.  The only problem with the script
> is with: alias update_makefiles 'string'
>
> It's just that the string part is too long for csh [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html
> 
> ].
>
> Which is why if you shorten the string, for example split it into two
> alias (like update_makefiles01 and update_makefiles02), then the script
> works fine:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18738.html
> 
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18731.html
> 
>
> Note: The for loop pseudo code in msg18738 I realize I have a mistake were
> multiple substitutions likely would have to be worked out too [
> https://unix.stackexchange.com/questions/68042/double-and-triple-substitution-in-bash-and-zsh
> 
> ].
>
> Or tcsh could be used that has a larger maximum length for the string:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18730.html
> 
>
>
> On 6/16/2019 2:52 AM, pboulet wrote:
>
> Hello all,
>
> If I understand correctly, sed is the main problem. So, isn’t there an
> alternative to sed? (e.g. awk, perl, python,…).
>
> Best regards,
> Pascal
>
>
>
> Pascal Boulet
> —
> *Professor in computational chemistry - DEPARTMENT OF CHEMISTRY*
> Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013
> Marseille - FRANCE
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
> Email : pascal.bou...@univ-amu.fr
>
>
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Re: [Wien] WIEN2k Version 19.1

[pboulet]

Hello all,

If I understand correctly, sed is the main problem. So, isn’t there an 
alternative to sed? (e.g. awk, perl, python,…).

Best regards,
Pascal



Pascal Boulet
—
Professor in computational chemistry - DEPARTMENT OF CHEMISTRY
Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 






> Le 15 juin 2019 à 19:39, Gavin Abo  a écrit :
> 
> tcsh solution
> 
> If this solution is adopted, I suggest only changing the siteconfig_lapw 
> script with csh to tcsh.
> Advantages:
> 
> 1. Simple KISS solution of changing csh to tcsh
> 
> 2. Developers (e.g. [1]) using csh symbolic link to tcsh do not introduce 
> tcsh code into a csh script
> 3. WIEN2k contains a few tcsh scripts [2], which have been there since at 
> least 2016 [3].  Perhaps it is better for users that an uninstall tcsh 
> problem is noticed earlier [4] and not later during running of the the 
> program were it might be overlooked [5,6].
> Disadvantages:
> 
> 1. On Linux systems with only csh installed as part of the default 
> installation, the install script will not work until tcsh is installed
> 2. The /bin/tcsh path might be different between Linux distributions (e.g., 
> /usr/bin/tcsh [7]).  As I think was previously mentioned, siteconfig script 
> likely could be updated in the future so a user can enter a path and have the 
> scripts updated with the path so that users do not have to do it manually 
> similar to what siteconfig_lapw does for perl or rsh/ssh.
> csh solution
> 
> Advantages:
> 
> 1. For Linux systems with only csh installed as part of the default 
> installation, siteconfig_lapw should work as it has in the past
> Disadvantages:
> 1. I think I came up with a simple solution that might work, but it may be 
> less convenient for software maintenance since if the number of sed lines 
> grows, then additional alias and update_makefilesN lines need to be made.
> 
> There currently are four places in siteconfig_lapw of WIEN2k 19.1 with 
> execution of update_makefiles [8].
> 
> Change lines:
> 
> update_makefiles
> 
> to
> 
> update_makefiles01
> update_makefiles02
> Then, breaking the 'alias update_makefiles' into two different alias while 
> using a Makefile.tmp1 file seems to work:
> alias update_makefiles01 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
>  sed -e "s^_FOPT_^$FOPT^" |\\
>  sed -e "s^_FPOPT_^$FPOPT^" |\\
>  sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
>  sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
>  sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
>  sed -e "s^_R_LIBS_^$R_LIBS^" |\\
>  sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
>  sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
>  sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
>  sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
>  sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
>  sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
>  sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
>  sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
>  sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
>  sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
>  sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^"> Makefile.tmp1'
> alias update_makefiles02 'sed -e "s^_FFTWROOT_^$FFTWROOT^" < Makefile.tmp1 |\\
>  sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
>  sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
>  sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
>  sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
>  sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\
>  sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
>  sed -e "s^_FC_^$f77^" |\\
>  sed -e "s^_MPF_^$MPF^" |\\
>  sed -e "s^_CC_^$c77^"> Makefile'
> Though, Prof. Marks' solution to change  "alias update_makefiles" to a loop 
> might work better [9].  It would likely take more adjustment and testing to 
> get that right, though.
> 
> I'm thinking the code to do that would be similar to following, but I'm 
> missing some code like an if statement to handle the FC and CC cases which 
> are unique in that they use $f77 and $c77 for the sed replacement, 
> respectively.
> alias update_makefiles 'cp Makefile.orig Makefile.tmp1; \\
> foreach i (FOPT FPOPT OMP_SWITCH \\
> LDFLAGS LDFLAGS DPARALLEL R_LIBS \\
> R_LIBS RP_LIBS SCALAPACKROOT SCALAPACK_LIBNAME \\
> BLACSROOT BLACS_LIBNAME MKL_TARGET_ARCH \\
> LIBXCROOT LIBXC_LIBNAME LIBXC_FORTRAN FFTW_VERSION \\ 
> FFTW_LIB FFTW_LIBNAME ELPAROOT ELPA_VERSION \\
> ELPA_LIB ELPA_LIBNAME FC MPF CC) \\
> sed -e "s^_$i_^$i^" Makefile.tmp1 > Makefile.tmp2 \\
> mv Makefile.tmp2 Makefile.tmp1 \\
> end; \\
> cp Makefile.tmp1 Makefile'
> [1] 
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html 
> 
> [2]
> 
> username@computername:~/WIEN2k19.1$ 
>  grep -R /bin/tcsh *
> oldvec2vec:#!/bin/tcsh -f
> oldvec2vec_lapw:#!/bin/tcsh -f
> opticcopy:#!/bin/tcsh -f
> opticcopy_lapw:#!/bin/tcsh -f
> 

Re: [Wien] WIEN2k Version 19.1

[Gavin Abo]

*tcsh solution*

If this solution is adopted, I suggest only changing the siteconfig_lapw 
script with csh to tcsh.


Advantages:

1. Simple KISS solution of changing csh to tcsh

2. Developers (e.g. [1]) using csh symbolic link to tcsh do not 
introduce tcsh code into a csh script


3. WIEN2k contains a few tcsh scripts [2], which have been there since 
at least 2016 [3].  Perhaps it is better for users that an uninstall 
tcsh problem is noticed earlier [4] and not later during running of the 
the program were it might be overlooked [5,6].


Disadvantages:

1. On Linux systems with only csh installed as part of the default 
installation, the install script will not work until tcsh is installed


2. The /bin/tcsh path might be different between Linux distributions 
(e.g., /usr/bin/tcsh [7]).  As I think was previously mentioned, 
siteconfig script likely could be updated in the future so a user can 
enter a path and have the scripts updated with the path so that users do 
not have to do it manually similar to what siteconfig_lapw does for perl 
or rsh/ssh.


*csh solution*

Advantages:

1. For Linux systems with only csh installed as part of the default 
installation, siteconfig_lapw should work as it has in the past


Disadvantages:

1. I think I came up with a simple solution that might work, but it may 
be less convenient for software maintenance since if the number of sed 
lines grows, then additional alias and update_makefilesN lines need to 
be made.


There currently are four places in siteconfig_lapw of WIEN2k 19.1 with 
execution of update_makefiles [8].


Change lines:

update_makefiles

to

update_makefiles01
update_makefiles02

Then, breaking the 'alias update_makefiles' into two different alias 
while using a Makefile.tmp1 file seems to work:


alias update_makefiles01 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
 sed -e "s^_FOPT_^$FOPT^" |\\
 sed -e "s^_FPOPT_^$FPOPT^" |\\
 sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
 sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
 sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
 sed -e "s^_R_LIBS_^$R_LIBS^" |\\
 sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
 sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
 sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
 sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
 sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
 sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
 sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
 sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
 sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
 sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
 sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^"> Makefile.tmp1'
alias update_makefiles02 'sed -e "s^_FFTWROOT_^$FFTWROOT^" < 
Makefile.tmp1 |\\

 sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
 sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
 sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
 sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
 sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\
 sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
 sed -e "s^_FC_^$f77^" |\\
 sed -e "s^_MPF_^$MPF^" |\\
 sed -e "s^_CC_^$c77^"> Makefile'

Though, Prof. Marks' solution to change  "alias update_makefiles" to a 
loop might work better [9].  It would likely take more adjustment and 
testing to get that right, though.


I'm thinking the code to do that would be similar to following, but I'm 
missing some code like an if statement to handle the FC and CC cases 
which are unique in that they use $f77 and $c77 for the sed replacement, 
respectively.


alias update_makefiles 'cp Makefile.orig Makefile.tmp1; \\
foreach i (FOPT FPOPT OMP_SWITCH \\
LDFLAGS LDFLAGS DPARALLEL R_LIBS \\
R_LIBS RP_LIBS SCALAPACKROOT SCALAPACK_LIBNAME \\
BLACSROOT BLACS_LIBNAME MKL_TARGET_ARCH \\
LIBXCROOT LIBXC_LIBNAME LIBXC_FORTRAN FFTW_VERSION \\
FFTW_LIB FFTW_LIBNAME ELPAROOT ELPA_VERSION \\
ELPA_LIB ELPA_LIBNAME FC MPF CC) \\
sed -e "s^_$i_^$i^" Makefile.tmp1 > Makefile.tmp2 \\
mv Makefile.tmp2 Makefile.tmp1 \\
end; \\
cp Makefile.tmp1 Makefile'

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16028.html


[2]

username@computername:~/WIEN2k19.1$ grep -R /bin/tcsh *
oldvec2vec:#!/bin/tcsh -f
oldvec2vec_lapw:#!/bin/tcsh -f
opticcopy:#!/bin/tcsh -f
opticcopy_lapw:#!/bin/tcsh -f
qsub-job0-sge:#!/bin/tcsh
qsub-job0-sge:#$ -S /bin/tcsh
qsub-job0-sge_lapw:#!/bin/tcsh
qsub-job0-sge_lapw:#$ -S /bin/tcsh
SRC/vec2old_lapw:#!/bin/tcsh -f
SRC/vec2pratt_lapw:#!/bin/tcsh -f
SRC/qsub-job0-sge_lapw:#!/bin/tcsh
SRC/qsub-job0-sge_lapw:#$ -S /bin/tcsh
SRC/oldvec2vec_lapw:#!/bin/tcsh -f
SRC/opticcopy_lapw:#!/bin/tcsh -f
SRC_structeditor/bin/xncm:#!/bin/tcsh -f
SRC_structeditor/install:#!/bin/tcsh -f
Binary file SRC_structeditor.tar matches
Binary file SRC.tar matches
SRC_vecpratt/vec2pratt_lapw:#!/bin/tcsh -f
Binary file SRC_vecpratt.tar matches
vec2old:#!/bin/tcsh -f
vec2old_lapw:#!/bin/tcsh -f
vec2pratt:#!/bin/tcsh -f
vec2pratt_lapw:#!/bin/tcsh -f

[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14969.html


[4] 

Re: [Wien] WIEN2k Version 19.1

[Laurence Marks]

While splitting it in two might work, you are relying upon variables such
as $ELPAROOT only being a certain length, so there is the possibility that
it might still break. A code such as (schematically)

cp Makefile.orig Makefile.tmp1
for i in FOPT FPOPT ...
do
A=_${i}_
B=\$I
sed s/$A/$B/ Makefile.tmp1 > Makefile.tmp2
mv Makefile.tmp2 Makefile.tmp1
done
cp Makefile.tmp1 Makefile

should be safe in 99.999% of cases. (I almost certainly did not
construct A & B right, but hopefully the general idea is clear.) There are
other ways to do this via a loop, or even a small fortran code.


On Fri, Jun 14, 2019 at 9:47 AM Gavin Abo  wrote:

> FYI, it looks like the string cannot go much longer than from "sed -e
> "s^_FOPT_^$FOPT^" < Makefile.orig" to "sed -e "s^_ELPA_LIB_^$ELPA_LIB^"".
>
> If you can split the string in half over two alias, then that would
> likely allow csh to work on Ubuntu 18.04.2 just fine:
>
> username@computername:~/Desktop/test$ lsb_release -a
> No LSB modules are available.
> Distributor ID:Ubuntu
> Description:Ubuntu 18.04.2 LTS
> Release:18.04
> Codename:bionic
> username@computername:~/Desktop/test$ dpkg -l csh
> Desired=Unknown/Install/Remove/Purge/Hold
> |
>
> Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend
> |/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
> ||/ Name   Version  Architecture Description
>
> +++-==---=
> ii  csh20110502-3   amd64Shell with C-like syntax
>
> username@computername:~/Desktop/test$ cat test
> #!/bin/csh -f
> alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
>   sed -e "s^_FOPT_^$FOPT^" |\\
>   sed -e "s^_FPOPT_^$FPOPT^" |\\
>   sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
>   sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
>   sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
>   sed -e "s^_R_LIBS_^$R_LIBS^" |\\
>   sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
>   sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
>   sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
>   sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
>   sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
>   sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
>   sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
>   sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
>   sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
>   sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
>   sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^" |\\
>   sed -e "s^_FFTWROOT_^$FFTWROOT^" |\\
>   sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
>   sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
>   sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
>   sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
>   sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\
>   sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
>   sed -e "s^_FC_^$f77^" |\\
>   sed -e "s^_MPF_^$MPF^" |\\
>   sed -e "s^_CC_^$c77^"> Makefile'
> username@computername:~/Desktop/test$ ./test
> Word too long.
>
> username@computername:~/Desktop/test$ cat test
> #!/bin/csh -f
> alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
>   sed -e "s^_FOPT_^$FOPT^" |\\
>   sed -e "s^_FPOPT_^$FPOPT^" |\\
>   sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
>   sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
>   sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
>   sed -e "s^_R_LIBS_^$R_LIBS^" |\\
>   sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
>   sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
>   sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
>   sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
>   sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
>   sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
>   sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
>   sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
>   sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
>   sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
>   sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^" |\\
>   sed -e "s^_FFTWROOT_^$FFTWROOT^" |\\
>   sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
>   sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
>   sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
>   sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
>   sed -e "s^_ELPA_LIB_^$ELPA_LIB^"'
>
> alias update_makefiles1 'sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
>   sed -e "s^_FC_^$f77^" |\\
>   sed -e "s^_MPF_^$MPF^" |\\
>   sed -e "s^_CC_^$c77^"> Makefile'
> username@computername:~/Desktop/test$ ./test
>
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Re: [Wien] WIEN2k Version 19.1

[Gavin Abo]

FYI, it looks like the string cannot go much longer than from "sed -e 
"s^_FOPT_^$FOPT^" < Makefile.orig" to "sed -e "s^_ELPA_LIB_^$ELPA_LIB^"".


If you can split the string in half over two alias, then that would 
likely allow csh to work on Ubuntu 18.04.2 just fine:


username@computername:~/Desktop/test$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 18.04.2 LTS
Release:    18.04
Codename:    bionic
username@computername:~/Desktop/test$ dpkg -l csh
Desired=Unknown/Install/Remove/Purge/Hold
| 
Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend

|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad)
||/ Name   Version  Architecture Description
+++-==---=
ii  csh    20110502-3   amd64    Shell with C-like syntax

username@computername:~/Desktop/test$ cat test
#!/bin/csh -f
alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
 sed -e "s^_FOPT_^$FOPT^" |\\
 sed -e "s^_FPOPT_^$FPOPT^" |\\
 sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
 sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
 sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
 sed -e "s^_R_LIBS_^$R_LIBS^" |\\
 sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
 sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
 sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
 sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
 sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
 sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
 sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
 sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
 sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
 sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
 sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^" |\\
 sed -e "s^_FFTWROOT_^$FFTWROOT^" |\\
 sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
 sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
 sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
 sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
 sed -e "s^_ELPA_LIB_^$ELPA_LIB^" |\\
 sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
 sed -e "s^_FC_^$f77^" |\\
 sed -e "s^_MPF_^$MPF^" |\\
 sed -e "s^_CC_^$c77^"> Makefile'
username@computername:~/Desktop/test$ ./test
Word too long.

username@computername:~/Desktop/test$ cat test
#!/bin/csh -f
alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\
 sed -e "s^_FOPT_^$FOPT^" |\\
 sed -e "s^_FPOPT_^$FPOPT^" |\\
 sed -e "s^_OMP_SWITCH_^$OMP_SWITCH^" |\\
 sed -e "s^_LDFLAGS_^$LDFLAGS^" |\\
 sed -e "s^_DPARALLEL_^$DPARALLEL^" |\\
 sed -e "s^_R_LIBS_^$R_LIBS^" |\\
 sed -e "s^_RP_LIBS_^$RP_LIBS^" |\\
 sed -e "s^_SCALAPACKROOT_^$SCALAPACKROOT^" |\\
 sed -e "s^_SCALAPACK_LIBNAME_^$SCALAPACK_LIBNAME^" |\\
 sed -e "s^_BLACSROOT_^$BLACSROOT^" |\\
 sed -e "s^_BLACS_LIBNAME_^$BLACS_LIBNAME^" |\\
 sed -e "s^_MKL_TARGET_ARCH_^$MKL_TARGET_ARCH^" |\\
 sed -e "s^_LIBXCROOT_^$LIBXCROOT^" |\\
 sed -e "s^_LIBXC_LIBNAME_^$LIBXC_LIBNAME^" |\\
 sed -e "s^_LIBXC_LIBDNAME_^$LIBXC_LIBDNAME^" |\\
 sed -e "s^_LIBXC_FORTRAN_^$LIBXC_FORTRAN^" |\\
 sed -e "s^_FFTW_VERSION_^$FFTW_VERSION^" |\\
 sed -e "s^_FFTWROOT_^$FFTWROOT^" |\\
 sed -e "s^_FFTW_LIB_^$FFTW_LIB^" |\\
 sed -e "s^_FFTW_LIBNAME_^$FFTW_LIBNAME^" |\\
 sed -e "s^_ELPAROOT_^$ELPAROOT^" |\\
 sed -e "s^_ELPA_VERSION_^$ELPA_VERSION^" |\\
 sed -e "s^_ELPA_LIB_^$ELPA_LIB^"'

alias update_makefiles1 'sed -e "s^_ELPA_LIBNAME_^$ELPA_LIBNAME^" |\\
 sed -e "s^_FC_^$f77^" |\\
 sed -e "s^_MPF_^$MPF^" |\\
 sed -e "s^_CC_^$c77^"> Makefile'
username@computername:~/Desktop/test$ ./test

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Re: [Wien] WIEN2k Version 19.1

[Laurence Marks]

I did a little checking on the web, and this appears to be a not uncommon
issues, e.g. Google "csh word too long bug". The link at
https://stackoverflow.com/questions/32781476/linux-how-to-solve-word-too-long-in-suse10-os
and some others indirectly provide ways which could be used to determine
what the maximum allowed length is. It would be useful to work out if:

a) There are differences in the allowed length with OS. I would not be
surprised if there are, I expect that the maximum length is a csh/kernel
parameter set when csh is compiled. Since almost everyone will install a
pre-compiled version, they are at the mercy of Ubuntu/Red Hat/Apple etc.

b) The issue is related to other "stuff" embedded in the relevant variable
that is different in Ubuntu. (I am not sure what the "stuff" is, but by
comparing it should be possible to isolate and test this.)

Some other links of perhaps relevance are
https://serverfault.com/questions/163371/linux-command-line-character-limit

https://community.hpe.com/t5/General/Maximum-Length-of-a-UNIX-ksh-csh-Command-Line/td-p/5018128#.XQNQ1Gko96g
, which also mentions the kernel parameter LINE_MAX _SC_LINE_MAX

N.B., I don't think changing from csh to tcsh is the right approach for a
permanent fix. It hides the issue; even tcsh can have the same problem.
That said, tcsh does appear to be considered "better" and is supposed to be
backward compatible. One could always alias csh to tcsh and keep fingers
crossed (a hack, not a solution). If this works then change "csh" to
"w2ksh" and configure this -- if requested by the user.


_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu


On Fri, Jun 14, 2019, 08:25 Peter Blaha 
wrote:

> I'm aware of the basic problem.
>
> The point is:
>
> Ubuntu (any other Linux system ??) does not set this link making csh and
> tcsh the same.
>
> Should we therefore change all scripts to /bin/tcsh   ???
>
> Would there be some Linux systems where this would introduce problems
> (with their default installations), for instance because a tcsh is NOT
> installed by default (while a csh is) ?
>
> If all Linux (Mac !!! ???) systems understand /bin/tcsh, this change
> would be fine with me.
>
> Any response from "Linux gurus" with experience with different Linux
> versions (I only have Suse and Redhat) would be appreciated.
>
> Peter
>
> On 6/14/19 9:02 AM, Gavin Abo wrote:
> > If you are not seeing the error, do you may have a system where csh is
> > symoblic link to tcsh like in the past post at:
> >
> >
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01979.html=DwIGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=c9AHxmyv_IbqSkeu87c63dglK7oCEdjioAblN5-mMUM=ZuSAq673Zv9lKcTtgu0A92K1qZWrv-tSu27KE2vsQH0=
> >
> > As mentioned in my past post at:
> >
> >
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg17845.html=DwIGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=c9AHxmyv_IbqSkeu87c63dglK7oCEdjioAblN5-mMUM=dF1wBNtpoTnv6QpLEdm6FAxtgu8nRCQRb8TaCumHdIw=
> >
> > The issue should be related to the long sed commands for "alias
> > update_makefiles" and perhaps also now "alias define_installdate".  I
> > think I did some testing and was able to test a partial fix with csh,
> > but I end up have to used many variable or something like that split the
> > sed command up.  I kind of gave up with that approach to fixing it when
> > I found I could just change csh to tcsh.
> >
> >
> > On 6/14/2019 12:43 AM, Peter Blaha wrote:
> >> This is a difficult problem, since it seems to be specific to Ubuntu
> >> and I cannot verify/reproduce/fix it on my Linux versions.
> >>
> >> While the fix to change csh to tcsh (in the first line of
> >> siteconfig_lapw) is "trivial", I'd be more interested to "understand"
> >> and "fix" the   "word too long" problem in original csh.
> >>
> >> For compatibility reasons I'm afraid to change  all headers from csh
> >> to tcsh in all our scripts, because it is rather unclear if we
> >> introduce problems on some Linux systems by that.
> >>
> >> Regards
> >>
> >> On 6/14/19 5:08 AM, Gavin Abo wrote:
> >>> FYI, if you encounter the 'Word too long' error when trying to
> >>> install 19.1 similar to 18.2 [1], I placed my siteconfig_lapw.patch
> >>> for 19.1 at [2].
> >>>
> >>> [1]
> >>>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg17866.html=DwIGaQ=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=c9AHxmyv_IbqSkeu87c63dglK7oCEdjioAblN5-mMUM=QTs-houKO-yr0YaSWbtBdwmoHdg8xN2rAkU55W_dIco=
> >>>
> >>> [2]
> 

Re: [Wien] WIEN2k Version 19.1

[Peter Blaha]

I'm aware of the basic problem.

The point is:

Ubuntu (any other Linux system ??) does not set this link making csh and 
tcsh the same.


Should we therefore change all scripts to /bin/tcsh   ???

Would there be some Linux systems where this would introduce problems 
(with their default installations), for instance because a tcsh is NOT 
installed by default (while a csh is) ?


If all Linux (Mac !!! ???) systems understand /bin/tcsh, this change 
would be fine with me.


Any response from "Linux gurus" with experience with different Linux 
versions (I only have Suse and Redhat) would be appreciated.


Peter

On 6/14/19 9:02 AM, Gavin Abo wrote:
If you are not seeing the error, do you may have a system where csh is 
symoblic link to tcsh like in the past post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01979.html

As mentioned in my past post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17845.html

The issue should be related to the long sed commands for "alias 
update_makefiles" and perhaps also now "alias define_installdate".  I 
think I did some testing and was able to test a partial fix with csh, 
but I end up have to used many variable or something like that split the 
sed command up.  I kind of gave up with that approach to fixing it when 
I found I could just change csh to tcsh.



On 6/14/2019 12:43 AM, Peter Blaha wrote:
This is a difficult problem, since it seems to be specific to Ubuntu 
and I cannot verify/reproduce/fix it on my Linux versions.


While the fix to change csh to tcsh (in the first line of 
siteconfig_lapw) is "trivial", I'd be more interested to "understand" 
and "fix" the   "word too long" problem in original csh.


For compatibility reasons I'm afraid to change  all headers from csh 
to tcsh in all our scripts, because it is rather unclear if we 
introduce problems on some Linux systems by that.


Regards

On 6/14/19 5:08 AM, Gavin Abo wrote:
FYI, if you encounter the 'Word too long' error when trying to 
install 19.1 similar to 18.2 [1], I placed my siteconfig_lapw.patch 
for 19.1 at [2].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17866.html


[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] WIEN2k Version 19.1

[Gavin Abo]

If you are not seeing the error, do you may have a system where csh is 
symoblic link to tcsh like in the past post at:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01979.html

As mentioned in my past post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17845.html

The issue should be related to the long sed commands for "alias 
update_makefiles" and perhaps also now "alias define_installdate".  I 
think I did some testing and was able to test a partial fix with csh, 
but I end up have to used many variable or something like that split the 
sed command up.  I kind of gave up with that approach to fixing it when 
I found I could just change csh to tcsh.



On 6/14/2019 12:43 AM, Peter Blaha wrote:
This is a difficult problem, since it seems to be specific to Ubuntu 
and I cannot verify/reproduce/fix it on my Linux versions.


While the fix to change csh to tcsh (in the first line of 
siteconfig_lapw) is "trivial", I'd be more interested to "understand" 
and "fix" the   "word too long" problem in original csh.


For compatibility reasons I'm afraid to change  all headers from csh 
to tcsh in all our scripts, because it is rather unclear if we 
introduce problems on some Linux systems by that.


Regards

On 6/14/19 5:08 AM, Gavin Abo wrote:
FYI, if you encounter the 'Word too long' error when trying to 
install 19.1 similar to 18.2 [1], I placed my siteconfig_lapw.patch 
for 19.1 at [2].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17866.html


[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

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Re: [Wien] WIEN2k Version 19.1

[Peter Blaha]

This is a difficult problem, since it seems to be specific to Ubuntu and 
I cannot verify/reproduce/fix it on my Linux versions.


While the fix to change csh to tcsh (in the first line of 
siteconfig_lapw) is "trivial", I'd be more interested to "understand" 
and "fix" the   "word too long" problem in original csh.


For compatibility reasons I'm afraid to change  all headers from csh to 
tcsh in all our scripts, because it is rather unclear if we introduce 
problems on some Linux systems by that.


Regards

On 6/14/19 5:08 AM, Gavin Abo wrote:
FYI, if you encounter the 'Word too long' error when trying to install 
19.1 similar to 18.2 [1], I placed my siteconfig_lapw.patch for 19.1 at 
[2].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17866.html


[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] WIEN2k Version 19.1

[Gavin Abo]

FYI, if you encounter the 'Word too long' error when trying to install 
19.1 similar to 18.2 [1], I placed my siteconfig_lapw.patch for 19.1 at [2].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17866.html


[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

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[Wien] WIEN2k Version 19.1

[Peter Blaha]

Dear WIEN2k users,

It is a great pleasure to announce the release of WIEN2k_19.1.

Version 19.1 is a major update. Besides a couple of bug fixes there are 
many new features, improvements and in particular a large speedup in 
parallel calculations. The most important changes compared to 
WIEN2k_18.2 are:


OpenMP parallelization: Special thanks to Pavel Ondracka!!

This parallelization is particular useful when running WIEN2k on modern 
multicore PCs (4 to max 8 cores). The programs dstart, 3ddens, nlvdw, 
lapw0/1/2/so/ have been parallelized and run highly efficient on a 
typical 4-core Intel-cpu. By setting a variable OMP_NUM_THREADS=4 you 
will automatically speedup your calculations by almost a factor 4.

--

Massive speed-ups in lapw1 (serial and mpi), lapw2, nlvdw.
--

DFT-1/2: An alternative method to calculate band gaps in solids. 
However, usually TB-mBJ is still more accurate.

--

pes (calculations of valence band photoemission) with re-normalized DOS, 
where the interstital DOS is (approximately) decomposed and added to 
various (delocalized) atomic PDOS.

--

As usual, this upgrade is free of charge for all registered users.

===
Let me take the opportunity to remind you on our WIEN2k workshop, where 
we will certainly discuss the new parallelization strategies:


26. WIEN2k workshop
Satellite meeting to the 32nd European Crystallographic Meeting (ECM32).
Vienna, Austria, 13. - 17. August 2019

http://www.wien2k.at/events/ws2019/

Best regards
--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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