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

[Seyed Javad Azimi]

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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