dsajdak
commented
8 months ago Hi @animeshd98 the ABINIT software has been published to the ccrsoft/2023.01 repository.
[vortex:~]$ module spider abinit
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abinit: abinit/9.4.2
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Description:
ABINIT is a package whose main program allows one to find the total energy, charge density and electronic
structure of systems made of electrons and nuclei (molecules and periodic solids) within Density
Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis.
Properties:
Chemistry libraries/apps
You will need to load all module(s) on any one of the lines below before the "abinit/9.4.2" module is available to load.
gcc/11.2.0 openmpi/4.1.1
Help:
Description
===========
ABINIT is a package whose main program allows one to find the total energy,
charge density and electronic structure of systems made of electrons and nuclei (molecules
and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a
planewave or wavelet basis.
More information
================
- Homepage: https://www.abinit.org/
[vortex:~]$ module load gcc/11.2.0 openmpi/4.1.1 abinit/9.4.2
[vortex:~]$ abinit
ABINIT 9.4.2
DeprecationWarning:
The files file has been deprecated in Abinit9 and will be removed in Abinit10.
Use the syntax `abinit t01.abi` where t01.abi is an input with pseudopotentials e.g.
pseudos = "al.psp8, as.psp8"
Give name for formatted input file:
There is an easybuild recipe for this software but I ran into some issues while installing it. It would be great if you can install it on CCR