deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
174 stars 136 forks source link

Compile ABACUS by toolchain with new Intel OneAPI compiler #5457

Closed QuantumMisaka closed 1 week ago

QuantumMisaka commented 2 weeks ago

Background

Now ABACUS toolchain do not support ifx mpiicpx mpiicx mpiifx for dependencies compliation in toolchain*.sh, which should be fixed

Describe the solution you'd like

This function will be add to toolchain scripts

Task list only for developers

Notice Possible Changes of Behavior (Reminder only for developers)

Some default installation behavior in toolchain may be change:

  1. Default intel compiler will be the newest icx ,icpx ,ifx and mpiicx ,mpiicpx, mpiifx
  2. Users can set --with-intel-classic=yes to use icc, icpc and ifort for compilation with classic compiler
  3. Users can set --with-intelmpi-classic=yes to use mpiicc, mpiicpc and mpiifort for compilation with classic mpi compiler
  4. Users can set --with-ifx=no to use ifort and mpiifort while keep CC, CXX to be the new intel compiler icx and icpx, which will have same effect for mpi compiler

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)