diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index d873c8f6d1..70e2ed78c2 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -6,10 +6,13 @@ else() endif() option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) + + + if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.7.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "eaafc1714816e99fabf2d5cf78dfeabf" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) diff --git a/examples/QM/QE/README b/examples/QM/QE/README deleted file mode 100644 index 5e9518bdd1..0000000000 --- a/examples/QM/QE/README +++ /dev/null @@ -1,62 +0,0 @@ - - ------------------- -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 diff --git a/examples/QM/README b/examples/QM/README index 7fa24093ab..5966097c46 100644 --- a/examples/QM/README +++ b/examples/QM/README @@ -5,14 +5,14 @@ LATTE = semi-empirical tight-binding code from LANL https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version https://github.com/lanl/LATTE -To be added later (as of July 2022): - -DFT-FE = real-space DFT code from U Michigan - https://github.com/dftfeDevelopers/dftfe +To be added later (as of Aug 2022): Quantum Espresso (QE) = DFT code for materials modeling https://www.quantum-espresso.org/ +DFT-FE = real-space DFT code from U Michigan + https://github.com/dftfeDevelopers/dftfe + NWChem = computational chemistry code from PNNL focus here is on DFT portion of NWChem https://www.nwchem-sw.org