[Pw_forum] gipaw in 6.2.1 was Re: gipaw cannot be compiled in QE 6.2

[Davide Ceresoli]

Dear Scott,
     I'm aware of the problems. I think I missed the email
from qe-developers regarding the release and packaging of 6.2.1.

However, in passing from 6.1 to 6.2 I didn't expected so many
changes to the code base (i.e. the API). You can see my commits at: 
https://github.com/dceresoli/qe-gipaw

However, because of the large number of changes, before releasing,
I need to test every feature of gipaw with all possible combination
of pseudopotentials and parallelism.

Best wishes,
     Davide



On 02/16/2018 08:06 PM, Scott Brozell wrote:
> Hi,
> 
> This is not fixed in 6.2.1 because an incorrect url is still
> produced in install/plugins_list.
> Attached is a patch file for install/install_utils which
> improves the error handling when an incorrect url is used; see 1.
> Also attached is a patch file for install/plugins_list which
> produces the correct url for gipaw; see 2.
> 
> Unfortunately, compilation errors are then encountered using various
> versions of intel compilers - 17 and 18.  I am looking for help on
> this, see 3.
> 
> 1.
> If an incorrect url is produced in install/plugins_list then
> download_and_unpack in install/install_utils ignores errors from
> gzip and tar.  Target uncompress-gipaw in plugins_makefile finishes
> without error and configuration for gipaw is started.
> 
> install_utils.patch changes this behavior so that uncompress-gipaw
> produces an error which terminates the gipaw build:
> ===
>      0 -rw-r--r-- 1 me hpcsoft        2 Feb 13 19:50 qe-gipaw-6.2.tar.gz
> 
> gzip: ../archive/qe-gipaw-6.2.tar.gz: not in gzip format
> tar: This does not look like a tar archive
> tar: Exiting with failure status due to previous errors
> *** Unable to download http://files.qe-forge.org/index.php?file=qe-gipaw-6.2.tar.gz.
> *** Verify that the url is correct.
> make: *** [uncompress-gipaw] Error 1
> ===
> 
> 2.
> An incorrect url is produced in install/plugins_list because
> $(URL) is used:
> ===
> URL=http://files.qe-forge.org/index.php?file=
> ...
> GIPAW=qe-gipaw-6.2
> GIPAW_URL=$(URL)$(GIPAW).tar.gz
> ===
> This is corrected in plugins_list.patch.
> 
> 3.
> mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__FFTW -D__MPI -D__SCALAPACK   -I/usr/local
> /src/espresso/qe-6.2.1-intel-18.0.0//include -I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0//FoX/finc
> lude -I../include/ -I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0/iotk/src -I/usr/local/src/espresso/
> qe-6.2.1-intel-18.0.0/Modules -I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0/FFTXlib -I/usr/local/src
> /espresso/qe-6.2.1-intel-18.0.0/LAXlib -I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0/KS_Solvers/CG -
> I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0/KS_Solvers/Davidson -I/usr/local/src/espresso/qe-6.2.1-
> intel-18.0.0/PW/src -I/usr/local/src/espresso/qe-6.2.1-intel-18.0.0/UtilXlib -I. -c paw_gipaw.f90
> paw_gipaw.f90(157): error #6580: Name in only-list does not exist or is not accessible.   [SCAN_BEGIN]
>      use upf_module,         only : scan_begin, scan_end
> -----------------------------------^
> paw_gipaw.f90(157): error #6580: Name in only-list does not exist or is not accessible.   [SCAN_END]
>      use upf_module,         only : scan_begin, scan_end
> -----------------------------------------------^
> ...
> 
> I did a little bit of investigation; my guess is that gipaw is out of
> sync with the main code branch or maybe that there is a module include
> mixup.  Note that XSpectra/src/paw_gipaw.f90 uses read_upf_v1_module
> instead of upf_module.
> 
> thanks,
> scott
> 
> Scott Brozell, Ph.D.
> Scientific Applications Group
> Ohio Supercomputer Center
> Columbus, OH 43212
> 
> 
> On Fri, Oct 27, 2017 at 11:07:58AM +0200, Davide Ceresoli wrote:
>>       please modify the file install/plugins_list as follows:
>> GIPAW=qe-gipaw-6.2
>> GIPAW_URL=http://qe-forge.org/gf/download/frsrelease/245/1119/qe-gipaw-6.2.tar.gz
>>
>> On 10/25/2017 09:56 AM, José Carlos Conesa wrote:
>>> I installed this recent version of QE and, after completing make all, when I do
>>> make gipaw I find the following:
>>>
>>> configure: error: Cannot compile against this version of Quantum-Espresso

-- 
+--------------------------------------------------------------+
   Davide Ceresoli
   CNR Institute of Molecular Science and Technology (CNR-ISTM)
   c/o University of Milan, via Golgi 19, 20133 Milan, Italy
   Email: davide.ceresoli at cnr.it
   Phone: +39-02-50314276, +39-347-1001570 (mobile)
   Skype: dceresoli
   Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+