Colleagues, Could you kindly verify my and my coworker's Jeff Spirko's access to the Wien2k website? Thanks ahead, Kamil Klier
---------- Forwarded message --------- From: Spirko, Jeffery <jeffery.spi...@tamucc.edu> Date: Tue, Jun 18, 2019 at 10:20 AM Subject: Re: [Wien] WIEN2k Version 19.1 To: Kamil Klier <k...@lehigh.edu> Kamil, Yes, I think installing WIEN2k-19.1 is a good idea. Installing that will get me back into the swing of things. I tried just now to see what release they have on their website, but the login I have isn't working. Could you verify it for me? Kamil_97 / kk04_97 -- Dr. Jeff Spirko, Professional Asst. Professor of Physics jeffery.spi...@tamucc.edu or jspi...@tamucc.edu, Spring 2019 Office Hours: TF Noon, MWR 1pm, http://faculty.tamucc.edu/jspirko/calendar.html Office: NRC-1111 (inside NRC-1100), 361-825-6020, FAX: 361-825-5556 Texas A&M University-Corpus Christi PENS Department 6300 Ocean Dr, Unit 5850 Corpus Christi, TX 78412-5850 ------------------------------ *From:* Kamil Klier <k...@lehigh.edu> *Sent:* Tuesday, June 18, 2019 8:54 AM *To:* Spirko, Jeffery *Subject:* Fwd: [Wien] WIEN2k Version 19.1 Jeff, Did you get this info? Do we need to wait for Blaha's script for implementing Wien2k-19 at CFN ? If that's the case, would Wien2k-18 meet our needs? One of which is to work on EOS via volume dependence using Birch-Murnaghan equation for E(p >> 1 bar). Please let me know - Kamil ---------- Forwarded message --------- From: *Peter Blaha* <pbl...@theochem.tuwien.ac.at> Date: Tue, Jun 18, 2019 at 4:23 AM Subject: Re: [Wien] WIEN2k Version 19.1 To: <wien@zeus.theochem.tuwien.ac.at> 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 /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] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17845.html > > [5] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11180.html > > [6] > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10649.html > > [7] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17846.html > > [8] > > username@computername:~/WIEN2k19.1$ grep update_makefiles siteconfig_lapw > alias update_makefiles 'sed -e "s^_FOPT_^$FOPT^" < Makefile.orig |\\ > update_makefiles > update_makefiles > update_makefiles > update_makefiles > > [9] > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18732.html > > On 6/14/2019 1:25 AM, 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 > > _______________________________________________ > Wien mailing list > Wien@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 > -- 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.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@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
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