Skip to content

Make bundlemanipulate work in nontrivial cases.

username-removed-265766 requested to merge schiotz/ase:bundlemanipulate into master

bundlemanipulate is a Python module for manipulating BundleTrajectories with minimal copying of disk files. In particular useful for thinning huge BundleTrajectories where only a part of the frames should be kept. Unfortunately, for BundleTrajectories created by large-scale MD simulations with Asap, it did not properly handle some of the data.

Merge request reports