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alchemistry
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alchemtest
the simple alchemistry test set
https://alchemtest.readthedocs.io
BSD 3-Clause "New" or "Revised" License
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make 0.5.0
#45
orbeckst
closed
3 years ago
2
documentation and metadata updates
#44
orbeckst
closed
3 years ago
1
Add NAMD IDWS dataset
#43
jhenin
closed
3 years ago
2
release 0.4.0
#42
orbeckst
closed
3 years ago
1
ABFE testfiles
#41
xiki-tempula
closed
3 years ago
0
Updated RTD config to version 2 of spec
#40
dotsdl
closed
4 years ago
1
Fix to the issue #35
#39
msoroush
closed
5 years ago
0
run tests through GitHub actions CI
#38
orbeckst
closed
3 years ago
1
add tests
#37
orbeckst
closed
3 years ago
1
Updating free energy file name
#36
msoroush
closed
5 years ago
5
GOMC parser does not load benzene files
#35
msoroush
closed
5 years ago
1
Adding GOMC free energy data sets
#34
msoroush
closed
5 years ago
2
Adding GOMC free energy data sets
#33
msoroush
closed
5 years ago
0
add units of energy and time to the descriptions of the datasets
#32
orbeckst
closed
5 years ago
0
Avoid UNIX paths in accessor functions and sort datasets
#31
harlor
closed
5 years ago
1
Add water particle free energy datasets
#30
harlor
closed
5 years ago
3
updates and fixes
#29
orbeckst
closed
6 years ago
1
doc updates (zenodo badge and version information)
#28
orbeckst
closed
6 years ago
0
doc updates
#27
orbeckst
closed
6 years ago
3
add zenodo DOI
#26
orbeckst
closed
6 years ago
2
release 0.2.0
#25
orbeckst
closed
4 years ago
2
Small change in bace_improper output file to increase alchemlyb test coverage
#24
brycestx
closed
6 years ago
0
Small change in bace_improper output file to increase alchemlyb test coverage
#23
brycestx
closed
6 years ago
1
Adding another mbar parsing test to increase coverage in alchemlyb
#22
brycestx
closed
6 years ago
0
amber mbar bace example
#21
brycestx
closed
6 years ago
3
AMBER FEP dataset
#20
orbeckst
closed
6 years ago
0
add NAMD FEP test data
#19
vtlim
closed
6 years ago
4
integrate extended ensemble data into docs
#18
orbeckst
closed
6 years ago
2
include NAMD dataset
#17
orbeckst
closed
6 years ago
7
issue-4-gromacs-expanded-ensemble-data
#16
trje3733
closed
6 years ago
9
updated docs
#15
orbeckst
closed
6 years ago
4
remove .out invalid file examples
#14
shuail
closed
6 years ago
0
remove the .out format files for the invalid examples
#13
shuail
closed
6 years ago
2
included code for Bunch
#12
orbeckst
closed
6 years ago
2
add examples of invalid files to test the amber file validation code in alchemlyb
#11
shuail
closed
6 years ago
5
added alchemtest.__version__ with versioneer
#10
orbeckst
closed
6 years ago
0
add version information
#9
orbeckst
closed
6 years ago
0
replace sklearn Bunch with own code
#8
orbeckst
closed
6 years ago
0
explicit dataset licenses
#7
orbeckst
closed
6 years ago
4
add amber TI energy output files for testing
#6
shuail
closed
6 years ago
4
include Amber FEP test data
#5
orbeckst
closed
6 years ago
1
include Gromacs extended ensemble data set
#4
orbeckst
closed
6 years ago
9
Metadata for the benzene test dataset
#3
ianmkenney
closed
7 years ago
0
release 0.1.0
#2
orbeckst
closed
6 years ago
1
Add more detail on gromacs benzene dataset descr
#1
dotsdl
closed
6 years ago
4
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