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finalize 0.9.0 release
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- update CHANGES
- removed @ for handles in AUTHORS for uniform appearance
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orbeckst committed Oct 11, 2024
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2 changes: 1 addition & 1 deletion AUTHORS
Original file line number Diff line number Diff line change
Expand Up @@ -42,4 +42,4 @@ their first commit. GitHub handle is optional.
2023
----

- Alexander Moriarty (@a-ws-m)
- Alexander Moriarty (a-ws-m)
21 changes: 13 additions & 8 deletions CHANGES
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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)

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