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ashenoy463
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mdx
Parallelized and lazy processing for reactive molecular dynamics simulation data
GNU General Public License v3.0
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Ensure optimal rechunking after folding during trajectory parsing
#20
ashenoy463
opened
4 months ago
0
Expand thermo parsing to entire LAMMPS spec
#19
ashenoy463
opened
4 months ago
0
Expand bonds parsing to entire LAMMPS spec
#18
ashenoy463
opened
4 months ago
0
Extend trajectory parsing to entire LAMMPS spec
#17
ashenoy463
opened
4 months ago
0
Implement IO framework for existing frame output formats
#15
ashenoy463
opened
4 months ago
0
Create metadata model for experimental parameters
#14
ashenoy463
opened
4 months ago
0
Finalize a preliminary dataset format
#13
ashenoy463
closed
4 months ago
1
`dask.Client` is not handled in `mdxi.ingest`
#12
ashenoy463
closed
4 months ago
1
`mdx.ingest.Simulation` should hold data states
#11
ashenoy463
closed
4 months ago
1
Commit minimum viable version
#10
ashenoy463
closed
4 months ago
1
Consolidate dependencies and use prepared environment
#9
ashenoy463
closed
4 months ago
1
Adopting xarray as sole canonical format
#8
ashenoy463
opened
4 months ago
1
Metafiles should be validated
#7
ashenoy463
closed
4 months ago
2
Inclusion of boundary type as nCDF variable
#6
ashenoy463
opened
4 months ago
1
Script needed to manipulate simulation data
#5
ashenoy463
opened
4 months ago
0
Rework meta file format
#4
ashenoy463
opened
4 months ago
3
Special chunks are handled awkwardly
#3
ashenoy463
opened
4 months ago
0
Xarray doesn't support indexing sparse arrays
#2
ashenoy463
closed
4 months ago
1
Duplicate elements across chunks are not discarded
#1
ashenoy463
opened
4 months ago
1