Search results

pdos: speed up dos_grid function

Status: Open.

#27 In amcisaac/qd_code;

· amcisaac opened on Oct 5, 2020

make pdos script work for undercoordinated core atoms

Status: Open.

#26 In amcisaac/qd_code;

· amcisaac opened on Oct 5, 2020

adapt qd_maker so it can start w/ cds or mash cds/cdse

Status: Open.

#25 In amcisaac/qd_code;

· amcisaac opened on Aug 21, 2020

qd_analysis: expand orb E code to get from opt, singlet, triplet, etc

Status: Open.

#19 In amcisaac/qd_code;

· amcisaac opened on Aug 20, 2020

make script generic so it could work for any QD

Status: Open.

#11 In amcisaac/qd_code;

· amcisaac opened on May 11, 2020

qd_helper: consolidate variable names so that everything is consistent between functions

Status: Open.

#8 In amcisaac/qd_code;

· amcisaac opened on May 8, 2020

qd_maker: interface with ligand script

Status: Open.

#7 In amcisaac/qd_code;

· amcisaac opened on May 8, 2020

make read me

Status: Open.

#6 In amcisaac/qd_code;

· amcisaac opened on May 8, 2020