cooperative-computing-lab awe issues - Githubissues

cooperative-computing-lab / awe

Accelerated Weighted Ensemble (AWE) provides a Python library for adaptive sampling of molecular dynamics.

http://www.nd.edu/~ccl/software/awe

GNU General Public License v2.0

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issues

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updated openmm simulation file

#14 jeffkinnison closed 7 years ago
0
awe-instance-data/openmm/simulation.py is empty in branch release

#13 izaguirr opened 7 years ago
1
Added task disk and memory specification, updated visualization tools to accomodate deprecated and new wq-stats.log

#12 LydiaBrothers opened 8 years ago
0
OpenMM and MSMBuilder Updates

#11 jeffkinnison closed 8 years ago
0
Added visualization of task execution times

#10 LydiaBrothers closed 8 years ago
0
Enable OpenMM Simulation

#9 jeffkinnison closed 8 years ago
0
Added functionality for the user to specify cores via --cores

#8 LydiaBrothers closed 8 years ago
0
Visualization Script

#7 LydiaBrothers closed 8 years ago
1
Add Trajectory Test Method

#6 jeffkinnison closed 8 years ago
1
Replace MSMBuilder for Clustering

#5 jeffkinnison closed 8 years ago
1
Simple Install Script

#4 jeffkinnison opened 8 years ago
0
OpenMM Support

#3 jeffkinnison closed 8 years ago
1
Update optparse to argparse

#2 jeffkinnison opened 8 years ago
0
Py3 devel

#1 jeffkinnison closed 8 years ago
5