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Pablo Lopez Tarifa's Projects

ci_for_science icon ci_for_science

Continuous Integration and Continuous developement for scientific applications

cpmd2nx icon cpmd2nx

Bash script that divides a TRAJECTORY CPMD file into several TRAJ#'s folders ready to run NewtonX.

local_excitations icon local_excitations

Set of scripts that calculates the Charge Transfer (CT) number from ADF calculations using QMflows and blas/lapack libraries.

psolver_bigdft_test icon psolver_bigdft_test

Short Fortran 90 program to test the BigDFT Poisson solver in parallel using MPI libraries.

python-workflows-natural-chromphores icon python-workflows-natural-chromphores

A collection of useful scripts using Python/Rdkit/Qmworks to handle --among others-- saturation of natural chromophores, ADF FDE and FDEc calculations.

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