On Newriver

These are instructions for how to install CheMPS2 on Newriver. More information can be found in the CheMPS2 documentation here.

1. Load Python3 and a compiler (Intel recommended). If you already have PySCF installed, make sure you're using the same Python version you used to install PySCF. (You could also provide your own Python and compiler if you want to avoid using modules.)

[shouck@nrlogin1 ~]$ module load intel/15.3 python/2.7.10 cmake/3.8.2 openmpi mkl

Optional: Make and activate a virtualenv.

[shouck@nrlogin1 ~]$ python -m virtualenv pyscf_env
[shouck@nrlogin1 ~]$ source pyscf_env/bin/activate

2. Install PySCF, if you haven't already. I'm using pip3 but you could just as easily use conda.

(pyscf_env)[shouck@nrlogin1 ~]$ python -m pip install numpy scipy h5py pyscf

Note that PySCF needs numpy, scipy, and h5py. If you bump into an error where numpy requests a higher Python version, try updating pip and setuptools with python -m pip install --upgrade pip and python -m pip install --upgrade setuptools.

3. Make a source folder for the CheMPS2 code and clone the source code from GitHub.

(pyscf_env)[shouck@nrlogin1 ~]$ mkdir chemps2_source/
(pyscf_env)[shouck@nrlogin1 ~]$ cd chemps2_source/
(pyscf_env)[shouck@nrlogin1 chemps2_source]$ git clone 'https://github.com/sebwouters/chemps2'

4. Build CheMPS2 and compile.

(pyscf_env)[shouck@nrlogin1 chemps2_source]$ cd chemps2/
(pyscf_env)[shouck@nrlogin1 chemps2]$ mkdir build
(pyscf_env)[shouck@nrlogin1 chemps2]$ cd build
(pyscf_env)[shouck@nrlogin1 build]$ CXX=mpicxx CC=mpicc cmake ../ -DCMAKE_INSTALL_PREFIX=~/chemps2
(pyscf_env)[shouck@nrlogin1 build]$ make
(pyscf_env)[shouck@nrlogin1 build]$ make install