Is your feature request related to a problem? Please describe.
Following tightly the execution of long simulations can save a lot of time, but it usually requires some external script, which needs to be re-executed again and again to watch the evolution of the simulation.
Describe the solution you'd like
Having a dashboard directly within VSCode would allow live-tracking simulations evolution very easily.
It would be an interactive live panel (webview-api), which displays data from one or several log files (e.g for NEB calculations, which write and update 1 logfile per replica all along the simulation).
It should be able to discover data by reading the logfile (e.g. which thermo style is used ? How many atoms were introduced in the cell ? ... etc) and to plot the different series interactively.
Some tracking of the simulation evolution would also be interesting, e.g. using the LAMMPS thermo keyword cpuremain, showing the current Force or Energy tolerance during minimizations, the elapsed time, ..
Informations about the system (hostname, disk usage, CPU load, number of running MPI tasks) could also be added.
Steps :
[x] Create a dedicated dev branch
[x] Create the dashboard panel
[x] Discover and extract data from logfiles (pretty similar to this or this) with support for MD, minimization and NEB (I'm not aware of other "execution modes" ?).
[x] Implement interactive visualization, e.g using Plotly.js
[x] Show some system information (optional)
[ ] Display the simulation status / remaining time, ...
Is your feature request related to a problem? Please describe. Following tightly the execution of long simulations can save a lot of time, but it usually requires some external script, which needs to be re-executed again and again to watch the evolution of the simulation.
Describe the solution you'd like Having a dashboard directly within VSCode would allow live-tracking simulations evolution very easily.
It would be an interactive live panel (webview-api), which displays data from one or several log files (e.g for NEB calculations, which write and update 1 logfile per replica all along the simulation). It should be able to discover data by reading the logfile (e.g. which thermo style is used ? How many atoms were introduced in the cell ? ... etc) and to plot the different series interactively. Some tracking of the simulation evolution would also be interesting, e.g. using the LAMMPS thermo keyword cpuremain, showing the current Force or Energy tolerance during minimizations, the elapsed time, .. Informations about the system (hostname, disk usage, CPU load, number of running MPI tasks) could also be added.
Steps :