diff --git a/examples/QUANTUM/PySCF/README b/examples/QUANTUM/PySCF/README index 775ceb8015..a2e66aecea 100644 --- a/examples/QUANTUM/PySCF/README +++ b/examples/QUANTUM/PySCF/README @@ -10,8 +10,14 @@ Step 4: run 2-water QMMM problem for a few steps Step 1: build LAMMPS +The molecule and kspace packages are needed for the 2-water test +problem. Copy the final LAMMPS executable into the +examples/QUANTUM/PySCF directory. + Traditional make: +% cd ~/lammps/lib/mdi +% python Install.py -m mpi % cd ~/lammps/src % make yes-mdi yes-molecule yes-kspace % make -j mpi @@ -21,17 +27,14 @@ CMake: % cd ~/lammps % mkdir build_test; cd build_test -% cmake ../cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes +% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes -D PKG_KSPACE=yes ../cmake % make -j -% cp lmp_mpi ~/lammps/examples/QUANTUM/PySCF +% cp lmp ~/lammps/examples/QUANTUM/PySCF/lmp_mpi -Note: the molecule and kspace packages are needed for the water test -problem. - --------------------------------- --------------------------------- -Step 2: download/build the MDI code coupling package +Step 2: install the MDI code coupling package (a) grab the MDI Git repo @@ -42,20 +45,28 @@ Step 2: download/build the MDI code coupling package % cd mdi/git % mkdir build; cd build -% cmake .. # include support for all langauges +% cmake .. % make -j -(c) install mdi.py into your Python: +(c) Add something similar to the following to your .bashrc or .cshrc +file so that Python can find MDI: -% cd mdi/git -% pip3 install . +For bash: + +% export PYTHONPATH="$PYTHONPATH:/home/sjplimp/mdi/git" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/mdi/git +% rehash --------------------------------- --------------------------------- -Step 3: download/build or install PySCF +Step 3: install PySCF -(a) install PySCF on your box +(a) download/build or install PySCF on your box NOTE: add instructions here @@ -84,7 +95,7 @@ that wraps PySCF will need: --------------------------------- --------------------------------- -Step 4: run 2-water QMMM problem for a few steps +Step 4: run the 2-water QMMM problem for a few steps % cd ~/lammps/examples/QUANTUM/PySCF diff --git a/examples/README b/examples/README index c1c1c7dcd5..8a12d3fae4 100644 --- a/examples/README +++ b/examples/README @@ -190,7 +190,7 @@ corresponding doc page in the manual for more info. See the https://docs.lammps.org/Build_package.html page for more info about installing and building packages. -The QM directory has examples of how to use LAMMPS in tandem with +The QUANTUM directory has examples of how to use LAMMPS in tandem with several quantum codes. The TIP4P directory has an example for testing forces computed on a diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 59d218b1f9..7dd20459b6 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,7 +32,7 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.12" +version = "1.4.14" url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version # known checksums for different MDI versions. used to validate the download.