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update MDI version for CMake

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Steve Plimpton
2022-08-30 15:33:53 -06:00
parent 70ad53f125
commit 8a06ba415b
3 changed files with 9 additions and 68 deletions
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62
examples/QM/QE/README
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@ -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_path>/install
% make -j 4
% make install

8
examples/QM/README
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@ -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