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bjmorgan
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kinisi
A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
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Confusing inputs for the time between steps in the file
#66
arm61
opened
4 days ago
20
Diffusion coefficient Units
#65
vikas41299
closed
1 month ago
1
Support for NPT unwrapping
#64
jd15489
closed
1 month ago
0
Documentation rendering badly
#63
arm61
closed
2 months ago
1
Replace the _get_matrix function.
#62
jd15489
closed
2 months ago
1
Remove draft_pdf action
#61
arm61
closed
4 months ago
0
Change to using matrix conditioning
#60
arm61
closed
2 months ago
0
Fix off-by-one error for framework indices
#59
jd15489
closed
5 months ago
3
Using a Haven ratio-like heuristic for estimating concerted motion between atoms
#58
arm61
closed
4 months ago
1
Subtract drift/center of mass during MSD calculation
#57
dembart
closed
5 months ago
2
Cog remove history
#56
arm61
closed
5 months ago
0
Compress DL_POLY HISTORY in documentation
#55
jd15489
closed
6 months ago
0
Faster implementation of the get_disp function
#54
jd15489
closed
6 months ago
0
Correct typos in paper.md
#53
jd15489
closed
7 months ago
0
Faster implementation of the get_disp function
#52
jd15489
closed
7 months ago
0
Change abbreviations in paper.md
#51
zhubonan
closed
7 months ago
0
Unwrapping FAQ
#50
arm61
closed
7 months ago
0
Add support for variance estimation using the block averaging approach.
#49
arm61
closed
7 months ago
0
Move to cov_nearest
#48
arm61
closed
7 months ago
0
Adds centre of geometry and centre of mass functionality
#47
arm61
closed
6 months ago
2
Use of max(NGP) in docs can encourage poor practice.
#46
bjmorgan
closed
8 months ago
6
Error bars in the docs
#45
arm61
closed
8 months ago
2
Reproducibility of jupyter notebook example
#44
dengzeyu
closed
8 months ago
10
Compatibility with Pymatgen in documentation
#43
dengzeyu
closed
8 months ago
3
Put "Methodology" to the main page
#42
dengzeyu
closed
8 months ago
2
Add instruction for building the documentation
#41
dengzeyu
closed
8 months ago
17
suggestion for CONTRIBUTING.md
#40
lamdalamda
closed
8 months ago
3
No support for NPT simulations
#39
arm61
closed
1 month ago
3
Int now valid for get_indices
#38
arm61
closed
8 months ago
0
Include the ability to calculate a centre of geometry mean-squared displacement
#37
arm61
closed
2 months ago
13
Adds the posterior predictive as a method.
#36
arm61
closed
8 months ago
0
Arm pass
#35
arm61
closed
10 months ago
0
hdf extension handling
#34
alexsquires
closed
1 year ago
6
misleading doc string
#33
alexsquires
closed
1 year ago
1
ASE parsing
#32
alexsquires
closed
1 year ago
26
Support for ASE trajectory objects
#31
alexsquires
closed
1 year ago
5
Add the ability to define `indices` for the atoms to be analysed
#30
arm61
closed
8 months ago
1
Require an argument for the start of the diffusive regime.
#29
arm61
closed
1 year ago
0
Remove memory limit limitation by refactoring
#28
arm61
opened
1 year ago
0
Use the `uncertainties` package for some data storage
#27
arm61
opened
1 year ago
0
Add support for `pint` for units
#26
arm61
opened
1 year ago
1
Using the scaled variances instead of bootstrapping
#25
arm61
closed
1 year ago
0
Bayesian bootstrap
#24
bjmorgan
closed
1 year ago
0
Removing argument from docstring
#23
arm61
closed
1 year ago
0
Implementation of ase's parser (instead of pymatgen's one)
#22
dembart
closed
1 year ago
2
Move to pyproject.toml and new documentation
#21
arm61
closed
1 year ago
0
Test
#20
arm61
closed
1 year ago
0
Revert to sampling all data (using the minimum number of non-overlapping samples)
#19
arm61
closed
1 year ago
0
Fixing correctness bug
#18
arm61
closed
1 year ago
0
Move to non-overlapping samples
#17
arm61
closed
1 year ago
0
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