chemistry

GPAW v20 installation on the comet cluster at XSEDE, San Diego

GPAW v20 installation on the comet cluster at XSEDE, San Diego, USA

CP2K wrap atoms back to the home unit cell in VMD

How to wrap atoms back to the unit cell in VMD

Octopus TDDFT code installation on the comet cluster at XSEDE, San Diego

Octopus TDDFT code installation on the comet cluster at XSEDE, San Diego, USA

Octopus TDDFT code installation on the XC40 Cray supercomputer

Octopus TDDFT code installation on the XC40 Cray supercomputer in the gnu programming environment

GPAW v20 installation on a workstation or desktop

GPAW v20 installation on a standalone machine using Intel compilers

Conditional execution of jobs using PBS or slurm

Execute or run jobs one after the other automatically