v0.3.1.1

No new functionality; testing push to PyPI from new rs-station repo.

v0.3.1

What's Changed

• Bug fixes to matchmaps.mr by @dennisbrookner in #12

Full Changelog: v0.3.0...v0.3.1

v0.3.0

This release adds matchmaps.mr, a utility for making difference maps between inputs in different spacegroups.

matchmaps now contains the three core utilities it will need:

• matchmaps, for standard "not quite isomorphous" inputs
• matchmaps.mr, for inputs where molecular replacement is necessary
• matchmaps.ncs, for making internal difference maps across non-crystallographic symmetry

v0.2.0

Introducing matchmaps.ncs

This release introduces matchmaps.ncs, a new command-line utility for computing internal difference maps between NCS-related molecules.

What's Changed

• Updates by @dennisbrookner in #7
• Functional matchmaps.ncs and more by @dennisbrookner in #8

Full Changelog: v0.1.4...v0.2.0

v0.1.4

Multiple rigid-body groups can now be specified via the --rbr-selections/-r flag, which replaces the --selection flag. These groups will be allowed to move separately in rigid-body refinement and will be aligned and subtracted separately in real space.

The deprecation of the --selection flag also means temporary deprecation of specifying special-position atoms to exclude. This feature was never well-tested. It should be reimplemented in the future.

What's Changed

• ci(pre-commit.ci): autoupdate by @pre-commit-ci in #4
• Support for multiple rigid-body selections by @dennisbrookner in #6

New Contributors

• @pre-commit-ci made their first contribution in #4

Full Changelog: v0.1.3...v0.1.4

v0.1.3

What's Changed

• Scaling by @dennisbrookner in #1

Full Changelog: v0.1.1...v0.1.3

v0.1.2

back to dynamic versioning