Comments (4)
@sgill2 - just wanted to make sure this is on your radar?
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@davidlmobley - Yes it is.
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I'll start with the (b) approach–making sure the module loads properly–for now. I'm thinking of something along the lines of this to start:
import blues
from simtk import unit
from openmmtools import testsystems
test_system = testsystems.AlanineDipeptideVacuum()
test_temp = 300*unit.kelvins
test_res_list=[1]
ncmc_test = blues.ncmc.SimNCMC(temperature=test_temp, residueList=test_res_list)
integrator_test = blues.ncmc_switching.NCMCVVAlchemicalIntegrator(temperature=test_temp, system=test_system.system, functions=[])
smartdart_test = blues.smartdart.SmartDarting(temperature=test_temp, residueList=test_res_list)
Basically it imports the module and makes sure the main classes (SimNCMC, NCMCVVAlchemicalIntegrator, and SmartDarting) load properly.
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OK, I'll do that. Thanks.
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Related Issues (20)
- oeommtools installation HOT 2
- Water translation & rotation HOT 2
- May ultimately need different handling of long range charge interactions HOT 2
- Tests fail with openmmtools=0.15.0 HOT 2
- Update conda packages HOT 1
- Multiple alchemical regions HOT 7
- Additions to YAML configuration file
- Update devdocs and package building instructions
- Installing from source via `setup.py` does not install required packages
- Give option for Logger to stream OR write to file. HOT 1
- TypeError with LoadParm Using "structure.restart" Property HOT 1
- Freezing water HOT 4
- Improve code readability and maintainability HOT 1
- Potential bug in syncing NCMC and MD simulation HOT 1
- Failing to deploy to anaconda cloud HOT 1
- Exception: Error compiling program when running system HOT 2
- Python compatibility issue with conda build HOT 7
- Can BLUES perform multiple ligands rotate and move HOT 2
- protocol work turned nan after RandomLigandRotationMove HOT 3
- Acceptance Ratio: 0.0 HOT 4
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