Compilation Error When Enabling NEP Calculation in ABACUS v3.9.0.21 #6800
Description
Describe the bug
Describe the bug
When compiling the latest version of ABACUS (v3.9.0.21) with NEP calculation enabled via the toolchain, a compilation error occurs due to missing ewald.h header file.
Error Message
In file included from /home/mhchen_pkuhpc/mhchen_coe/lustre3/software/abacus-max/abacus-develop-v3.9.0.21/source/source_esolver/esolver_nep.h(6),
from /home/mhchen_pkuhpc/mhchen_coe/lustre3/software/abacus-max/abacus-develop-v3.9.0.21/source/source_esolver/esolver.cpp(21):
/home/mhchen_pkuhpc/mhchen_coe/lustre3/software/abacus-max/abacus-develop-v3.9.0.21/toolchain/install/NEP_CPU-main/include/nep.h(19): catastrophic error: cannot open source file "ewald.h"
#include "ewald.h"
^
compilation aborted for /home/mhchen_pkuhpc/mhchen_coe/lustre3/software/abacus-max/abacus-develop-v3.9.0.21/source/source_esolver/esolver.cpp (code 4)
Possible Root Cause
It seems the NEP repository has undergone recent changes that added the ewald.h file, but the ABACUS interface (which includes nep.h from the NEP repo) has not been updated accordingly to adapt to these changes.
Expected behavior
No response
To Reproduce
- Obtain the latest ABACUS version (v3.9.0.21)
- Configure the toolchain to enable NEP calculation with intel
- Start compiling Abacus
- Encounter the above compilation error
Environment
No response
Additional Context
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