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rmcgibbo
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openmm-cmd
OpenMM Command Line Application
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Integrate this into openmm org?
#35
jchodera
opened
4 years ago
4
Add option to load `integrator_xml` ?
#34
jhprinz
opened
7 years ago
1
Set up Sphinx docs?
#33
kyleabeauchamp
opened
10 years ago
8
Default config file does not work.
#32
leeping
opened
10 years ago
0
[WIP] Py3 Compatibility
#31
rmcgibbo
closed
3 years ago
2
Refactor `openmm` into more than 1 file
#30
rmcgibbo
opened
10 years ago
1
Remove ProgressReporter
#29
rmcgibbo
opened
10 years ago
14
Python3 Compatibility
#28
rmcgibbo
closed
10 years ago
0
Remove argparse dependency?
#27
leeping
opened
10 years ago
0
2to3 modifications breaks Python 2.7 compatibility
#26
leeping
closed
10 years ago
1
Add Peter as a collaborator
#25
leeping
closed
10 years ago
1
App could print the amount of data the run will generate, in MB/GB
#24
rmcgibbo
opened
10 years ago
2
Sysxml
#23
leeping
closed
10 years ago
1
Small typo
#22
cbenzer
closed
10 years ago
4
Py26
#21
rmcgibbo
closed
10 years ago
0
Python 2.6 compatibility
#20
cbenzer
closed
10 years ago
4
Include CPU platform eventually
#19
leeping
closed
10 years ago
3
json restart file should probably be compressed
#18
rmcgibbo
closed
10 years ago
3
Display some "tagline" on exit
#17
rmcgibbo
closed
10 years ago
4
Added calls to Modeller to pick up extra particles
#16
leeping
closed
10 years ago
0
context.setParameter() error when reading from restart file
#15
leeping
closed
10 years ago
1
Cryptic error when initializing using config file
#14
leeping
closed
10 years ago
4
Fixed open file descriptors
#13
mpharrigan
closed
10 years ago
1
Saving restart file fails
#12
mpharrigan
closed
10 years ago
5
when deserializing a system.xml, config.out.ini isn't set correctly.
#11
rmcgibbo
closed
10 years ago
4
inline comments in config file
#10
rmcgibbo
closed
10 years ago
3
Bad errors.
#9
rmcgibbo
closed
11 years ago
1
Remaining issues before 0.1-beta
#8
rmcgibbo
closed
11 years ago
4
We should be ready for a beta test.
#7
leeping
closed
11 years ago
9
Mysterious bug when reading restart file.
#6
leeping
closed
11 years ago
6
System validation could really benefit from knowing the force field.
#5
leeping
closed
11 years ago
3
Refactor restart reporter.
#4
rmcgibbo
closed
11 years ago
1
Specifying forcefield and water is intuitive but not sufficiently flexible.
#3
leeping
closed
11 years ago
0
Command line vector input.
#2
leeping
closed
10 years ago
1
WIP: Started checkpoint file reporter
#1
rmcgibbo
closed
11 years ago
3