[QE-developers] [EXT] Incompatibility in QE+Environ in 6.2.2

[Andreussi, Oliviero]

Dear Javad,

Thank you for your email, sorry for the late answer but I am at a Quantum ESPRESSO school this week and I did not have enough time to reply. I am afraid that the current release of Environ v 1.0 has some (minor) incompatibilities with QE-6.2.2. I am aware of these issues, in particular the ones that you see with the TDDFP patching, I will update the release with a new version compatible with QE-6.2.2 as soon as possible, but it is probably going to be in a couple of days. Thank you for reporting this issue to the forum, if you encounter any other problem with Environ + QE, please let me know.

Best,

Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On May 22, 2018, at 4:41 AM, Seyed Javad Azimi <j.azimi at email.kntu.ac.ir<mailto:j.azimi at email.kntu.ac.ir>> wrote:

Dear Developers,

I want to do Neb with dft-d3 which has some problems in stable 6.2.1 version and has recently been corrected in dev version of qe.
Then, I have tried to recompile the under development version of qe (6.2.2) with Environ 1.0 to include the solvation model.
But it seems that there is some incompatibility when proceeding the installation procedure of Environ in TDDFPT part.
---------------------------------------------error----------------------------------------
./install/addsonpatch.sh Environ Environ/src Modules -patch
The NAME of the addson is: Environ
LINKED_FILES are: Environ/src/*.f90
WHERE_LINKS are: Modules/
NAME ./install/addsonpatch.sh
* I will try to patch needed files for integrated compilation ...
-- Executing pre script
-- Setting up symlinks
-- modifying Modules//Makefile
-- Executing post script
- DONE!
$ ./Environ/patches/environpatch.sh -patch
-- Applying patches to pw
* I will try to patch PW/src with Environ version 1.0 ...
- DONE!
-- Applying patches to cp
* I will try to patch CPV/src with Environ version 1.0 ...
- DONE!
-- Applying patches to td
* I will try to patch TDDFPT/src with Environ version 1.0 ...
patching file lr_readin.f90
Hunk #1 succeeded at 58 (offset -1 lines).
Hunk #2 FAILED at 81.
1 out of 3 hunks FAILED -- saving rejects to file lr_readin.f90.rej
- DONE!
------------------------------------------------------------------------------------------------------------------
Also when I continued the installation process to recompile pw ( I do not need tddfpt now) several errors occurs in compiling the codes. (relating to pw/src , dft-d3 and Environ itself)
(initially I tried to apply the corrections of dev version for neb+d3 to the stable 6.2.1 but it seams that the corrections are depends on other modifications and the 6.2.1 version with correction applied to dev version, comes to errors in compilation so I had to use the dev version.)

Can anyone please help me ?

Best Regards,
Javad
--
Seyed Javad Azimi
PhD student | Physics Department
K. N. Toosi University of Technology, Tehran, Iran.
Università di Modena e Reggio Emilia, Modena, Italia.

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