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UWPRG
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plumitas
A Python package to improve the accessibility and reproducibility of enhanced sampling simulations
MIT License
14
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Improve memory management for "reconstruct_bias_potential" methods
#18
anotherjoshsmith
opened
6 years ago
1
Automate creation of input dictionary
#17
anotherjoshsmith
opened
6 years ago
0
Generate input
#16
anotherjoshsmith
closed
6 years ago
1
Refactor
#15
anotherjoshsmith
closed
6 years ago
1
Fix MetaD bias calculation.
#14
anotherjoshsmith
opened
6 years ago
0
Calculate frame weights
#13
anotherjoshsmith
closed
6 years ago
2
Create core class
#12
anotherjoshsmith
closed
6 years ago
1
Add input bias parser to core functions.
#11
anotherjoshsmith
closed
6 years ago
2
Refactor python code into core.py, analysis.py, and visualization.py
#10
anotherjoshsmith
closed
6 years ago
2
Refactor plumitas.py into core, analysis, and visualization
#9
anotherjoshsmith
closed
6 years ago
1
Read the docs setup
#8
wesleybeckner
closed
6 years ago
1
Add convergence method(s)
#7
anotherjoshsmith
opened
6 years ago
0
Autogenerate docs with Sphinx and host on readthedocs.org
#6
anotherjoshsmith
closed
6 years ago
3
Add 'multi' and 'unbiased' args to `read_colvar` method
#5
anotherjoshsmith
closed
6 years ago
1
Find your problem with handling `Axes`. Fix it.
#4
anotherjoshsmith
closed
6 years ago
1
Move bias normalization out of `make_2d_free_energy_surface` to its own function
#3
anotherjoshsmith
opened
6 years ago
2
Create get_static_bias method
#2
anotherjoshsmith
closed
6 years ago
0
Create core object(s) for MetaD with multiple walkers
#1
anotherjoshsmith
opened
6 years ago
0