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BranniganLab
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safep
Tools for Analyzing and Debugging (SA)FEP calculations. See also the SAFEP Tutorial: https://github.com/jhenin/SAFEP_tutorial/tree/main Documentation: https://safep-alchemy.readthedocs.io/en/latest/
GNU Lesser General Public License v2.1
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Fix silent TI bug; add decoupling option
#56
jhenin
opened
16 hours ago
0
Wrong expression for TI energy derivative
#55
jhenin
opened
16 hours ago
0
Make TI processing code compatible with newer Colvars options
#54
jhenin
opened
1 day ago
2
52 afep parse is outdated
#53
EzryStIago
opened
2 weeks ago
0
AFEP parse is outdated
#52
EzryStIago
opened
1 month ago
0
Gromacs compatibility
#51
EzryStIago
opened
1 month ago
0
safepcli should not expect all legs to be there
#50
ttjoseph
opened
3 months ago
0
48 cli needs sample data
#49
EzryStIago
closed
5 months ago
0
cli needs sample data
#48
EzryStIago
opened
5 months ago
0
Plot Per-lambda-convergence (restore deleted functionality)
#47
EzryStIago
closed
2 weeks ago
0
Plot per-lambda convergence
#46
EzryStIago
closed
2 weeks ago
0
Assert that some data exist
#45
EzryStIago
closed
2 weeks ago
0
BAR_Estimator_Basic - Empty datasets pass silently, but should complain
#44
EzryStIago
closed
2 weeks ago
0
Sort through BatchProcessDraft (stale branch)
#43
EzryStIago
opened
5 months ago
0
Hotfix italic label
#42
EzryStIago
closed
5 months ago
0
Sphinx & Plotting Documentation
#41
EzryStIago
closed
6 months ago
1
PEP8 Compliance, Plotting.py
#40
EzryStIago
opened
7 months ago
0
Increment dependencies to avoid deprecated versions
#39
EzryStIago
closed
7 months ago
0
Use of deprecated feature in python module
#38
jhenin
closed
7 months ago
3
Measure correlation between lambda and hysteresis
#37
EzryStIago
opened
9 months ago
0
Add replicas
#36
EzryStIago
closed
5 months ago
3
Some windows don't appear to get decorrelated
#35
EzryStIago
closed
1 year ago
1
Now compatible with Matplotlib 3.8.2
#34
EzryStIago
closed
1 year ago
0
Linting and PEP8 compliance
#33
EzryStIago
opened
1 year ago
0
TODO Add multi-dataset BAR processing notebook
#32
jhenin
closed
5 months ago
0
Add back decorrelation
#31
jhenin
closed
1 year ago
1
Parse and Process - decorrelation
#30
EzryStIago
closed
1 year ago
1
API documentation
#29
EzryStIago
opened
1 year ago
0
Notebook issues
#28
EzryStIago
opened
1 year ago
3
Removed a straggler ddGA
#27
EzryStIago
closed
1 year ago
0
Add customizable overlap plots to sample notebook
#26
jhenin
opened
1 year ago
1
Fix expanded notebook
#25
EzryStIago
closed
1 year ago
0
Merge dE distribution plotting to main branch
#24
EzryStIago
closed
5 months ago
1
Put plotting commands in notebooks
#23
jhenin
opened
1 year ago
1
Per lambda convergence
#22
EzryStIago
closed
1 year ago
0
pymbar equilibration time and N samples
#21
EzryStIago
closed
1 year ago
1
Sort through stale branches
#20
EzryStIago
closed
5 months ago
1
Downsampling graphs
#19
EzryStIago
closed
1 year ago
0
Finish migration to Alchemlyb 2.0
#18
EzryStIago
closed
1 year ago
2
Command line (AFEP_Parse)
#17
EzryStIago
opened
1 year ago
1
Documentation
#16
EzryStIago
opened
1 year ago
1
Copy RFEP portion of tutorial notebook
#15
EzryStIago
opened
1 year ago
0
Some of the sample notebooks are out of sync
#14
jhenin
closed
1 year ago
4
PEP8
#13
EzryStIago
closed
2 years ago
0
Packaging
#12
EzryStIago
closed
2 years ago
0
moved package to root
#11
EzryStIago
closed
2 years ago
0
Address Forward-Backward sample correlation in IDWS
#10
EzryStIago
closed
1 year ago
1
Test and optimize detectEQ and decorrelation
#9
EzryStIago
closed
1 year ago
1
Add dataframe storage for faster loading of old data
#8
EzryStIago
opened
2 years ago
1
Add Comparisons of VdW and Electrostatic energies
#7
EzryStIago
opened
2 years ago
0
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