0.3.1

Bug-fix release.

Fixes

• #18 (better handling of --forwrev: the default of 0 lead to crashes)

Contributors

• @hejamu
• @xiki-tempula

0.3.0

First release of the thin-CLI architecture (as described in discussion #12).

This release is backwards incompatible to the previous releases (the original plugin-based architecture) as it is a complete rewrite by @xiki-tempula . For the previous code, see release 0.2.0.

Installation

pip install alchemistry-flamel

Highlights

• simple script flamel to run alchemlyb.workflows
• supports absolute binding free energy (ABFE) workflow

Supported platforms

• Linux, Windows, macOS
• Python 3.8 – 3.11

0.3.0 rc2

Release candidate 2

First release of the thin-CLI architecture (as described in discussion #12).

This release is backwards incompatible to the previous releases (the original plugin-based architecture) as it is a complete rewrite by @xiki-tempula . For the previous code, see release 0.2.0.

Installation

pip install alchemistry-flamel

Highlights

• simple script flamel to run alchemlyb.workflows
• supports absolute binding free energy (ABFE) workflow

0.2.0

Updates and fixes for the original plugin-based version of flamel by @schlaicha and @hejamu . This release is backdated to 2021-09-21.

See CHANGES.

0.1.0 (initial release)

The 0.1.0 release includes @harlor 's original code for flamel. It is backdated to 2018-11-26 and released for historical reasons.

See CHANGES.