The bottleneck is UF₆ centrifuges, not the modeling. They're definitely aiming for a fission-fusion design: "The sources note that Iran has attempted to produce deuterium-tritium gas on its own inside Iran - with the help of Russian scientists - but has so far been unable to do so, and due to pressures by the Iranian leadership to accelerate the weapons production program, decided to try to purchase this substance abroad." [0]

India and Pakistan did their first tests ~30 years ago, a lot has changed since then and if you're building a nuke in '25 might as well spend some cash on a simulation cluster and buy some multiphysics simulation software from Russia..

[0] The sources note that Iran has attempted to produce deuterium-tritium gas on its own inside Iran - with the help of Russian scientists - but has so far been unable to do so, and due to pressures by the Iranian leadership to accelerate the weapons production program, decided to try to purchase this substance abroad.