Comments (2)
This is having a Makefile with well defined dependencies
from dynamics.
The values to be contained in the makefile are
make experiment
-> run simulationsmake dynamics
-> compute dynamicsmake dynamics_cleanse
-> clean up dynamics values (remove zeros, discard values with poor stats, etc.)make relaxations
-> compute relaxation from cleansed dynamics valuesmake data
-> effectively alias for make relaxations, compute all the datamake figures
-> generate figures which are exported
from dynamics.
Related Issues (20)
- Audit of figures
- Include melting points as a result
- Create function to normalise temperature from results file
- Convert to using time for analysis
- Fix calculation of normalised temperature
- Estimate the glass transition temperature HOT 1
- Turn into python package
- Calculate harmonic means of relaxation times
- Create picture of a single molecule trajectory HOT 1
- Story on reversible relaxations HOT 1
- Develop narrative on jump dynamics HOT 2
- Molecular relaxations have unusually large error bars
- Keep track of rotational motion allowing for larger rotations HOT 1
- Create docker container and upload to Zenodo or similar
- Create figure for molecular heterogeneities HOT 1
- Calculate rotational diffusion constant HOT 1
- Fit VTF Values to dynamics
- Create action to run linters and mypy on code
- Include slopes on MSD plot HOT 1
- Cudatoolkit package no longer available
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from dynamics.