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Becksteinlab
/
imdclient
Streaming analysis from running MD simulations.
https://imdclient.readthedocs.io/
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Release 0.1.3
#42
ljwoods2
closed
2 days ago
0
disabled NAMD integration workflow
#41
orbeckst
closed
4 days ago
2
use imd-v3-integration as ref for LAMMPS fork
#40
orbeckst
closed
4 days ago
2
LAMMPS integration fails because branch tag is not found
#39
orbeckst
closed
3 days ago
1
renamed IMDREADER to IMD
#38
orbeckst
closed
4 days ago
1
change license to a permissive license
#37
orbeckst
opened
4 days ago
1
rename IMDREADER.py to IMD.py
#36
orbeckst
closed
4 days ago
1
make initial release
#35
orbeckst
opened
4 days ago
1
Better error messages, Context manager
#34
ljwoods2
closed
3 days ago
1
Wait flag
#33
amruthesht
opened
1 month ago
3
Reducing data copies
#32
amruthesht
closed
1 month ago
1
v0.1.2 release
#31
ljwoods2
closed
1 month ago
0
Docker
#30
ljwoods2
closed
3 days ago
1
URI, Docstring fixes
#29
ljwoods2
closed
1 month ago
1
wait flag writeup
#28
ljwoods2
closed
1 month ago
1
Missing __init__ method docstrings
#27
ljwoods2
closed
3 days ago
0
Change IMDClient to accept URI strings
#26
ljwoods2
closed
3 days ago
0
Relicensing, version 0.1.1
#25
ljwoods2
closed
1 month ago
1
change licenses
#24
orbeckst
closed
1 month ago
0
Release 0.1.0
#23
ljwoods2
closed
1 month ago
1
Prepare CI for 0.1.0 release
#22
ljwoods2
closed
1 month ago
0
passing gromacs tests
#21
ljwoods2
opened
1 month ago
1
Stackable, streamable analysis
#20
ljwoods2
closed
1 month ago
1
Installation instructions
#19
ljwoods2
closed
1 month ago
0
Manual integration test tool
#18
ljwoods2
closed
1 month ago
0
new protocol writeup
#17
ljwoods2
closed
1 month ago
2
Reader test
#16
hcho38
opened
1 month ago
0
StreamReaderBase, Gromacs fixes
#15
ljwoods2
closed
1 month ago
0
New order
#14
hcho38
closed
2 months ago
0
lammps updates
#13
ljwoods2
closed
2 months ago
1
Abstract out "StreamReaderBase" from IMDReader
#12
ljwoods2
closed
1 month ago
0
Integration testing
#11
ljwoods2
closed
2 months ago
0
Adjust pyproject.toml and test_env.yaml with the earliest compatible version of MDAnalysis
#10
ljwoods2
opened
2 months ago
0
Implement IMD_TRATE setting in simulation engines
#9
ljwoods2
opened
2 months ago
0
Connection code should use binary exponential backoff rather than fail immediately
#8
ljwoods2
opened
3 months ago
0
Testing: unexpected simulation engine behavior
#7
ljwoods2
opened
3 months ago
0
Testing: pause_empty_proportion & unpause_empty_proportion
#6
ljwoods2
opened
3 months ago
0
Testing: Things an IMDReader can't do
#5
ljwoods2
opened
3 months ago
1
Initial NAMD Integration
#4
ljwoods2
opened
3 months ago
2
Initial Gromacs integration
#3
ljwoods2
closed
3 days ago
2
Copy IMDFrame data into IMDReader's Timestep directly rather than assigning reference
#2
ljwoods2
closed
3 months ago
2
Copy data from socket into IMDFrame directly
#1
ljwoods2
closed
1 month ago
2