Instruction for installing important softwares.

AFLOW

AFLOW is a package written by collaborators at Duke University. It will help automate the crucial quantum-mechanical calculations that you will perform. The instructions for installing aflow can be found here. Follow the instructions on slides 13 and 14 if installing on MaryLou. Once you have it installed, you’ll need to modify a file called aflow.rc located in your root:

emacs ~/.aflow.rc
  1. Find the tag labeled DEFAULT_VASP_BIN and set it equal to vasp6_serial
  2. Find the tag labeled DEFAULT_VASP_MPI_BIN and set it equal to vasp6
  3. Find the tag labeled DEFAULT_VASP_POTCAR_DIRECTORIES and replace /somewhere/ with /fslhome/glh43/src/vasp.
  4. Save the file and exit.

aBuild

aBuild is a python package that I built to help automate file construction and data analysis that will be needed. When installing python packages, it is best to do it inside something called a virtual environment. You can install python packages inside of your virtual environment without disturbing the packages installed outside of the virtual environment.

Setting up your virtual environment

Make a directory called environments and go into that directory:

mkdir ~/environments
cd ~/environments

Create the virtual environment

virtualenv alloys

Enter the virtual environment:

workon alloys

You can exit the environment like this:

deactivate alloys

Installing aBuild

1.Register for an account on github.
2.Navigate to B. Nelson’s aBuild repository (found here)
3.Fork B. Nelson’s reposity. This will create a copy of this code that is yours to edit.
4.[back on ML] Make a directory called codes and go into it:

mkdir ~/codes
cd ~/codes

5.[Back on ML] Type the following to clone your aBuild repository to ML:

git clone https://github.com/<username>/aBuild.git .

(make sure you replace my username with yours.)

6.Install aBuild (while in your virtual environment)

pip install -e ~/codes/aBuild