GPAW on Ubuntu

This guide will help the user understand how to compile, install, and use GPAW on their own Ubuntu workstation. If you are using another platform, please refer to the appropriate documentation or contact Benjamin Alldritt for assistance.

Step-by-step guide

To compile GPAW, you will need the following software:

• Fortran compiler (gfortran)
• C compiler (gcc)
• C++ compiler (g++)
• MPI
• LAPACK
• BLAS
• HDF5 > 1.8.0
• Python
• NumPy > 1.3.0
• Matplotlib
• Python-GTK
• LibPNG
• Libxc > 2.0.1
• SciPy > 0.7.0

Package Installation

Ubuntu 12.04 and 14.04 (GPAW 0.9.0.8965 and Python-ASE 3.7.1)

1. Edit the APT sources file and get the security key:

   sudo bash -c 'echo "deb http://download.opensuse.org/repositories/home:/dtufys/xUbuntu_12.04 /" > /etc/apt/sources.list.d/home_dtufys.sources.list'
   wget http://download.opensuse.org/repositories/home:/dtufys/xUbuntu_12.04/Release.key && sudo apt-key add Release.key && rm Release.key 

2. Update the repository cache and install Python-ASE, Matplotlib and GPAW

   sudo apt-get update
   sudo apt-get install python-ase python-matplotlib gpaw

3. Test Python-ASE

   mkdir /tmp/testase.$$; cd /tmp/testase.*
   python -c "from ase.test import test; test(verbosity=2, display=True)" 2>&1 | tee testase.log

4. Run GPAW

   gpaw <input_file>

Compile Installation

Ubuntu 12.04

1. Install Libxc

   wget http://launchpadlibrarian.net/161692443/libxc-dev_2.0.2-1ubuntu1_amd64.deb
   wget http://launchpadlibrarian.net/161692442/libxc1_2.0.2-1ubuntu1_amd64.deb
   sudo dpkg -i libxc*_amd64.deb

2. Install the additional required packages:

   sudo apt-get install gfortran g++ python-all python-all-dev python-dev python-numpy python-matplotlib python-gtk2 libpng3 libpng12-dev liblapack-dev libblas-dev libmpich2-dev libhdf5-dev python-scipy libxml2-utils 

3. Download the latest version of the Python-ASE source and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/python-ase
   cd ${HOME}/software/python-ase
   wget https://wiki.fysik.dtu.dk/ase-files/python-ase-3.8.1.3440.tar.gz
   tar -xvz python-ase-3.8.1.3440.tar.gz

4. Compile Python-ASE.

   # add note to place in .bashrc
   export PATH=${PATH}:$HOME/.local/bin 
   
   python setup.py install --user

5. Test Python-ASE.

   mkdir /tmp/testase.$$; cd /tmp/testase.*
   python -c "from ase.test import test; test(verbosity=2, display=True)" 2>&1 | tee testase.log

6. Download the latest version of the GPAW source and GPAW setups and unpack into new directories.

   cd ${HOME}/software
   wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.11271.tar.gz
   tar -xvzf gpaw-setups-0.9.11271.tar.gz
   
   mkdir ${HOME}/software/gpaw
   cd ${HOME}/software/gpaw
   wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-0.10.0.11364.tar.gz
   tar -xvz gpaw-0.10.0.11364.tar.gz

7. Compile and Install GPAW.

   export PYTHONPATH=${HOME}/.local/lib/python/
   export GPAW_SETUP_PATH=${HOME}/software/gpaw-setups-0.9.11271
   python setup.py install --user  2>&1 | tee install.log

8. Test GPAW.

   gpaw-python `which gpaw-test` -j 4 2>&1 | tee test.log

Ubuntu 14.04

1. Install the additional required packages:

   sudo apt-get install gfortran g++ python-all python-all-dev python-dev python-numpy python-matplotlib python-gtk2 libpng3 libpng12-dev liblapack-dev libblas-dev libmpich2-dev libhdf5-dev python-scipy libxml2-utils libxc-dev

2. Download the latest version of the Python-ASE source and unpack into a new directory.

   mkdir ${HOME}/software
   mkdir ${HOME}/software/python-ase
   cd ${HOME}/software/python-ase
   wget https://wiki.fysik.dtu.dk/ase-files/python-ase-3.8.1.3440.tar.gz
   tar -xvz python-ase-3.8.1.3440.tar.gz

3. Compile Python-ASE.

   # add note to place in .bashrc
   export PATH=${PATH}:$HOME/.local/bin 
   
   python setup.py install --user

4. Test Python-ASE.

   mkdir /tmp/testase.$$; cd /tmp/testase.*
   python -c "from ase.test import test; test(verbosity=2, display=True)" 2>&1 | tee testase.log

5. Download the latest version of the GPAW source and GPAW setups and unpack into new directories.

   cd ${HOME}/software
   wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.11271.tar.gz
   tar -xvzf gpaw-setups-0.9.11271.tar.gz
   
   mkdir ${HOME}/software/gpaw
   cd ${HOME}/software/gpaw
   wget https://wiki.fysik.dtu.dk/gpaw-files/gpaw-0.10.0.11364.tar.gz
   tar -xvz gpaw-0.10.0.11364.tar.gz

6. Compile and Install GPAW.

   export PYTHONPATH=${HOME}/.local/lib/python/
   export GPAW_SETUP_PATH=${HOME}/software/gpaw-setups-0.9.11271
   python setup.py install --user  2>&1 | tee install.log

7. Test GPAW.

   gpaw-python `which gpaw-test` -j 4 2>&1 | tee test.log

Related articles

Installation notes (Ubuntu) - https://wiki.fysik.dtu.dk/gpaw/install/platforms_and_architectures.html