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ingraeter-group/kimmdy (press backspace or delete to remove):
- discuss current state with kimmdy + grappa
- discuss effort to retrain HAT and timing
- TS search improvement
- rate statistics side project; currently we could say for long sampling we get relatively ...
ehhartmannposted
on Jan 25, 2024- 3
:
- [x] init
- [x] changemanager (removed)
- [x] config
- [x] config tests
- [x] schema (do towards the end of review)
- [x] parsing
- [x] parsing tests
- [x] reaction - recipe and plugins.py ...
- on Aug 21, 2023
- 9
:
- grappa interaction
- MD simulations for grappa and kimmdy needed to validate the software
- maybe publish at the same time?
- publishing
- authorship: first author shared between ...
- on Sep 5, 2023
- 0
:
- topology - Kai
- init - eric
- analysis - Jannik
- changemanger - Eric
- cmd - Jannik
- config - eric
- constants - Kai
- coordinates - Jannik
- kimmdy json... +
- schema - Eric
...
KRiedmillerposted
on Aug 16, 2023- 1
:
Goal : Create project plan for releasing KIMMDY v2.0
Requirements stated in 221212 Meeting:
- Using KIMMDY/Release
- Partial charges should be good
- Espaloma parameters as new verions ...
- on May 16, 2023
- 6
:
Rates and Barriers
Problem statement
Kinetic Monte Carlo (KMC) needs reaction rates as input to draw a reaction rate with is then performed. There are
certain constraints to the input reaction rates, ...
- on Feb 14, 2023
- 6
:
Topology and Parameter Patch Refactor
-
Detailed Balance update
- It states that at equilibrium, each elementary process is in equilibrium with its reverse process.
- Roux paper used symmetric ...
- on Dec 7, 2022
- 1
:
Introduction
- what are people working on (not necessarily related to KIMMDY)?
-
New Features since March
- reaction plugin architecture
- dummy HAT reaction
- HAT NN reaction
- changemanager ...
- on Sep 30, 2022
- 4
:
- mandatory and optional files
- different ways to run kimmdy
- expecting files after a task completed
- mapping config to tasks (how to do several steps of reaction?)
- our config vs omegaconf ...
- on Aug 5, 2022
- 0
:
- remove iterations /maxiteration from configuration file
- separate history to new file to keep reactionmanager clean (?)
- change Task class to have more power and remove redundancy (?)
- on Feb 28, 2022
- 1