Release 1.0.2

Patch level release with the same functionality as 1.0.0/1.0.1.

Changes

• supports Python 3.12

See CHANGELOG for details, including any changes of interest to developers and maintainers.

Full Changelog: 1.0.1...1.0.2

Release 1.0.1

The 1.0.1 release fixes installation requirements and ensures that the package can only be installed under compatible versions of Python and numpy (following NEP 29). Everything else is exactly as for Release 1.0.0.

Conda packages are only created for 1.0.1 so the 1.0.0 release notes are repeated here:

Release 1.0.0 (applies to 1.0.1, too)

First API-stable release of GridDataFormats. Following semantic versioning, backwards incompatible changes will only be made in release 2.0.0.

The release has the same functionality as 0.7.0 except that the deprecated ccp4 module was removed; ccp4/mrc files are read with a more robust wrapper around the mrcfile library.

Highlights

• API stable (mature)
• Python 3.8+ only
• follows NEP29

See CHANGELOG for details.

Release 1.0.0

First API-stable release of GridDataFormats. Following semantic versioning, backwards incompatible changes will only be made in release 2.0.0.

The release has the same functionality as 0.7.0 except that the deprecated ccp4 module was removed; ccp4/mrc files are read with a more robust wrapper around the mrcfile library.

Highlights

• API stable (mature)
• Python 3.8+ only
• follows NEP29

See CHANGELOG for details.

0.7.0

New features and bug fixes.

• CHANGELOG for details
• documentation for how to use

Highlights

• Add py3.10 support (issue #101 )
• use mrcfile library for MRC/CCP4 file parsing and deprecate the old CCP4 code (#83, fixes #76 )
• improved docs for core.Grid (issue #69)

Full Changelog: 0.6.0...0.7.0

0.6.0

New minor release with new features and bug fixes. Please see CHANGELOG for details.

What's Changed

• read APBS .dx.gz generated grids by @eloyfelix in #70
• fix #71 init of core.Grid metadata by @ReneHamburger1993 in #72
• fix multiple init calls by @eloyfelix in #74
• Make interpolation outside of known map 0. by @jvermaas in #84
• [MAINT] Add gh actions CI by @IAlibay in #90
• Add more digits to the delta of openDX by @xiki-tempula in #89

New Contributors

• @eloyfelix made their first contribution in #70
• @ReneHamburger1993 made their first contribution in #72
• @jvermaas made their first contribution in #84
• @IAlibay made their first contribution in #90
• @xiki-tempula made their first contribution in #89

Full Changelog: 0.5.0...0.6.0

v0.5.0

New features and bug fixes.

Highlights:

• dropped official support for Python 3.4 (supported: 2.7 and >= 3.5)
• Allow parsing DX files by NAMD's GridForces module (new typequote keyword, #58)
• New keyword argument Grid(grid=<file>, file_format=<str>) to set file format when reading from a file (#33)
• Better input handling when constructing a Grid object (#59)

Note that this might be the last release before a 1.0 and an API freeze.

v0.4.1

bug fixes

v0.4.0

New feature that should increase interoperability with visualization tools such as PyMOL (see #35 for details).

v0.3.3

Maintenance release:

• no changes in functionality (only tempdir package added directly to simplify conda packaging)

v0.3.2

Import of scipy.ndimage is optional and absence of scipy will not prevent a module import.