diff --git a/AUTHORS b/AUTHORS index 19708124..5194606f 100644 --- a/AUTHORS +++ b/AUTHORS @@ -42,4 +42,4 @@ their first commit. GitHub handle is optional. 2023 ---- -- Alexander Moriarty (@a-ws-m) +- Alexander Moriarty (a-ws-m) diff --git a/CHANGES b/CHANGES index 63161515..cd21c52e 100644 --- a/CHANGES +++ b/CHANGES @@ -5,7 +5,7 @@ CHANGES for MDPOW Add summary of changes for each release. Use ISO 8061 dates. Reference GitHub issues numbers and PR numbers. -2024-??-?? 0.9.0 +2024-10-10 0.9.0 cadeduckworth, orbeckst, VOD555, a-ws-m Changes @@ -30,16 +30,21 @@ Changes * internal log_banner() now uses logger as argument (PR #247) * use `black` formatter for codebase (#271) * implemented `forcefields.Forcefield` class (#267) - - facilitates users using non-default forcefields without changing package code + - facilitates users using non-default forcefields without changing package + code - `equil.Simulation` has new `ff_class` argument - - each `Forcefield` has unique `default_water_model`, replacing global `DEFAULT_WATER_MODEL` - - `get_solvent_model()` and `get_solvent_identifier()` take either `str` or `Forcefield` type for the `forcefield` argument - - both functions also use the `Forcefield`-specific `default_water_model` (fixes #112) + - each `Forcefield` has unique `default_water_model`, replacing global + `DEFAULT_WATER_MODEL` + - `get_solvent_model()` and `get_solvent_identifier()` take either `str` or + `Forcefield` type for the `forcefield` argument + - both functions also use the `Forcefield`-specific `default_water_model` + (fixes #112) * `forcefields.DEFAULT_WATER_MODEL` removed (#267) -* changed `system.top` and `system_octwet.top` to act as templates and added `.template` suffix (#267) +* changed `system.top` and `system_octwet.top` to act as templates and added + `.template` suffix (#267) * removed `forcefields.get_ff_paths()` (#267) -* changed `forcefields.get_solvent_identifier()`: will raise `ValueError` instead of returning `None` (#267) - +* changed `forcefields.get_solvent_identifier()`: will raise `ValueError` + instead of returning `None` (#267) Enhancements