diff --git a/examples/QM/QE/README b/examples/QM/QE/README new file mode 100644 index 0000000000..5e9518bdd1 --- /dev/null +++ b/examples/QM/QE/README @@ -0,0 +1,62 @@ + + +------------------ +Building 3 codes needed to run these examples + +(1) Download and build MDI + +% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi +% cd mdi +% mkdir build; cd build +% cmake .. # includes support for all langauges (incl Fortran, Python) +% make + +(2) Download and build QE with MDI support + +% git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git git +% cd qespresso +% ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" +% make -j 4 mdi + + +(3) Build LAMMPS with its MDI package + also with the MOLECULE package for these example scripts + NOTE: what about its LATTE package for fix latte command ? + +Build with regular make: +% cd lammps/lib/mdi +% python Install.py -m mpi +% cd lammps/src +% make yes-mdi yes-molecule +% make mpi # creates lmp_mpi + +Build with CMake: +% cd lammps +% mkdir build; cd build +% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake +% make # creates lmp + +(4) Copy LAMMPS and LATTE executables into this dir + +Copy the LAMMPS executable into this dir as lmp_mpi. +Copy the LATTE executable LATTE_DOUBLE into this dir. +The run commands below assume you have done this. + +(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1) +with its libmdi.so file, e.g. mdi/build/MDI_Library. This is needed +so when LATTE_DOUBLE runs as an executable it will able to find +libmdi.so. + + + + + +for INQ + +% git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git git +% cd inq +% mkdir -p build +% cd build +% ../configure --prefix=/install +% make -j 4 +% make install