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pwdft's Introduction

PWDFT

PW-DFT development for NWChemEx

CMAKE - Generate a Project Buildsystem

cmake -S Nwpw/ -B build
cd build
make

Alternatively you can build :
mkdir build
cd build
cmake ../Nwpw
make

Standard cmake build commands

cmake [<options>] <path-to-source>
$ mkdir build ; cd build
$ cmake ../src
 
cmake [<options>] -S <path-to-source> -B <path-to-build>
$ cmake -S src -B build 

cmake [<options>] <path-to-existing-build>
$ cd build
$ cmake .

Build instructions on JLSE

Required Modules

export MODULEPATH=$MODULEPATH:/soft/modulefiles:/soft/restricted/CNDA/modules
module load oneapi
module load mpi/aurora_mpich
module load cmake

Build Instructions (for SYCL backend)

cd PWDFT
cmake -H. -Bbuild_sycl -DNWPW_SYCL=On -DCMAKE_CXX_COMPILER=dpcpp ./Nwpw
make -j4

Running on JSLE

qsub -I -n 1 -t 60 -q arcticus

Build instructions on NERSC Cori

Required Modules

module unload impi
module load PrgEnv-intel
module load cmake
module load cudatoolkit

Build Instructions

cmake -DNWPW_CUDA=ON ../Nwpw/

Running on Cori

module load cgpu
salloc -C gpu -t 60 -c 10 -G 1 -q interactive -A <account>
salloc -C gpu -t 60 -c 10 -G 1 -q interactive -A mp119

Making shared library

To generate a library clean the build directory and then regenerate cmake with

cmake ../Nwpw -DMAKE_LIBRARY=true

[2:17 PM] Bagusetty, Abhishek add_library(pwdft SHARED nwpw.cpp)

[2:18 PM] Bagusetty, Abhishek CMakeLists.txt (right after this line add_executable(pwdft nwpw.cpp))

pwdft's People

Contributors

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Watchers

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