mosdef-hub / msibi

A package for managing pair-potential derivation using MultiState Iterative Boltzmann Inversion (MS-IBI)

mosdef-hub/msibi Issues

Switch Travis for Azure pipelines
Updated 4 years ago
Job management
Closed 5 years ago16
checkpointing
Closed 5 years ago2
Criteria for stopping updates to a particular pair
Closed 5 years ago
rdf distance units
Closed 5 years ago2
Properly save g_r_all
Closed 7 years ago3
Fix LJ tutorial
Updated 7 years ago1
Create propane tutorial
Updated 7 years ago2
Packmol fails when overlap is too small
Closed 7 years ago1
Detect units of trajectory type
Closed 7 years ago5
Intra-node GPU parallelization
Closed 7 years ago
Compare OpenMM and HOOMD for performance and ease of use
Closed 7 years ago1
Support for OpenMM
Updated 7 years ago
Support for HOOMD 2.0
Updated 7 years ago
Throw error if target RDFs are not same length as MSIBI.n_rdf_points
Closed 9 years ago
Bug in pair.compute_current_rdf()
Closed 9 years ago2
Get the full LJ optimization running on Travis
Updated 9 years ago1
Memory issues with new parallel RDF
Closed 9 years ago2
run fails if rdf directory not in main optimization directory
Closed 9 years ago3
Catch HOOMD errors in the main thread
Updated 9 years ago2
proper cluster management
Closed 9 years ago2
calculate separate RDFs in parallel
Closed 9 years ago3
run commands between iterations
Closed 9 years ago4
multiple cutoffs
Closed 9 years ago1