Re: [Wien] WIEN2k Version 19.1

2019-06-18 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-16 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-16 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-15 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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/

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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:

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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:

Re: [Wien] WIEN2k Version 19.1

2019-06-14 Thread 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"

Re: [Wien] WIEN2k Version 19.1

2019-06-13 Thread 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

[Wien] WIEN2k Version 19.1

2019-06-13 Thread 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