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The following improvements need to be ready for the upcoming release: * Openshell working, both with CPU and GPU. * Variable RMM removed from the whole program. * SCF routine splitted up in several subroutines. * Directory restructuration. * File reformatting into F90 code. * Proper output writing. * Remove commented code. * Test fixing. * Remove MAGMA options for GPU matrix diagonalization; check if CUBLAS is usable instead. * User Manual. Other desired but not-that-necessary features include: * Force/gradient calculation with ECP. * Ehrenfest dynamics.
Overdue by 8 year(s)•Due by November 30, 2017•12/12 issues closed