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openforcefield
/
openff-benchmark
Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
11
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2
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Tucked logger configs into commands that need it in cli
#55
dotsdl
closed
3 years ago
1
`openff-benchmark` CLI help broken by logging config
#54
dotsdl
closed
3 years ago
1
Adapt generate-conformers to support dataset appending
#53
j-wags
closed
3 years ago
0
Make coverage report able to run separately on each FF
#52
j-wags
closed
3 years ago
1
Make coverage report sort parameters before outputting them
#51
j-wags
closed
3 years ago
0
Env update for production deployment
#50
dotsdl
closed
3 years ago
0
Update coverage report
#49
jthorton
closed
3 years ago
4
Re-enable logging for CLI commands
#48
j-wags
closed
3 years ago
0
Fix hydrogen connectivity on export
#47
j-wags
closed
3 years ago
1
Update coverage reporter to support dataset appending and to output all conformers
#46
j-wags
closed
3 years ago
0
[WIP] Increase inter-conformer cutoff
#45
j-wags
closed
3 years ago
6
Make single-file installers have a friendlier default folder + base env name
#44
j-wags
opened
3 years ago
0
Make steps actually output log.txt
#43
j-wags
closed
3 years ago
0
Hydrogen indexing issue when exporting from QM jobs
#42
j-wags
closed
3 years ago
1
Deployment procedure: conda create env fails
#41
foxth
opened
3 years ago
9
Add single-file installer builder
#40
j-wags
closed
3 years ago
0
Add single-file installer constructor
#39
j-wags
closed
3 years ago
0
Figure out whether proton transfer is detected when exporting QM results
#38
j-wags
closed
3 years ago
1
GH Actions conda package builder
#37
j-wags
closed
3 years ago
1
[DNM] Refactor validation, support dataset appending, and extend testing
#36
j-wags
closed
3 years ago
1
Remove orca as a dependency since it requires an X server and many users won't have that
#35
j-wags
closed
3 years ago
0
Output of compute steps should be numbered 4-XXX
#34
j-wags
closed
3 years ago
1
OpenFF Toolkit writes coordinates for benzene even if it doesn't have coordinates
#33
j-wags
opened
3 years ago
0
Have coverage report output include the number of molecules that failed to parameterize (potentially separate by reason)
#32
j-wags
opened
3 years ago
0
Coverage report should write out ALL conformers, so they can be used as inputs to compute step
#31
j-wags
closed
3 years ago
0
Online environment should be update to pin OFFTK 0.8.3
#30
j-wags
closed
3 years ago
1
Squelch InChI warnings
#29
j-wags
opened
3 years ago
0
Refactors to validate and generate-conformers
#28
j-wags
closed
3 years ago
1
[WIP] Coverage Report
#27
jthorton
closed
3 years ago
2
Basic analysis env
#26
jthorton
closed
3 years ago
4
Conformer performance
#25
jthorton
opened
3 years ago
4
Validate CLI error
#24
jthorton
closed
3 years ago
1
Some synthesis work on components leading up to compute
#23
dotsdl
closed
3 years ago
2
Added tmpdir usage for all tests
#22
dotsdl
closed
3 years ago
0
Modified CI to use production conda env for optimization
#21
dotsdl
closed
3 years ago
0
[WIP] Analysis and report generation.
#20
dfhahn
closed
3 years ago
1
Conformer generation and validation cleanups
#19
j-wags
closed
3 years ago
0
[WIP] Label parameters and generate coverage report
#18
j-wags
closed
3 years ago
1
[WIP] Energy minimization compute deployment / execution
#17
dotsdl
closed
3 years ago
3
Initial implementation of ID assignment + molecule validation
#16
j-wags
closed
3 years ago
0
Revision pathway
#15
dotsdl
opened
3 years ago
2
Deployment procedure document
#14
dotsdl
opened
3 years ago
0
Workflow Component : Analysis and report generation
#13
dotsdl
opened
3 years ago
1
Workflow Component : Energy minimization with Psi4 (QM), OpenMM (MM)
#12
dotsdl
closed
3 years ago
3
Workflow Component : Forcefield coverage report
#11
dotsdl
closed
2 years ago
1
Workflow Component : Validation and parameter-labeling of molecules
#10
dotsdl
closed
3 years ago
3
Workflow Component : Conformer generation
#9
dotsdl
closed
3 years ago
4
Workflow Component : Identifier assignment
#8
dotsdl
closed
3 years ago
1
Rename project to OpenFF Benchmark/openff-benchmark under the openff …
#7
mattwthompson
closed
3 years ago
2
Validation using QCSubmit
#6
mattwthompson
closed
2 years ago
1
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