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force-h2020
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force-bdss-plugin-gromacs
Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
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DOC: Include updates for setting up ReadTheDocs page
#39
flongford
closed
3 years ago
1
ENH: Expose simulation cell dimensions in insert-molecules
#38
flongford
closed
3 years ago
1
ENH: Expose Gromacs simulation number of time steps
#37
flongford
closed
3 years ago
1
Expose the Gromacs simulation time steps in the SimulationDataSourceModel
#36
flongford
closed
3 years ago
1
ENH: Include Simulation output directory trait in SimulationDataSource
#35
flongford
closed
4 years ago
1
copyright
#34
sparsonslab
closed
4 years ago
1
HPCWriter classes can be refactored into BaseBashScriptWriter classes
#33
flongford
opened
4 years ago
0
DEV: Bump to Version 0.2.0.dev0
#32
flongford
closed
4 years ago
1
DEV: Release of Force Gromacs Version 0.1.0
#31
flongford
closed
4 years ago
0
FEAT: Introduce new IParticle classes and refactor of GromacsFragment
#30
flongford
closed
4 years ago
1
Update Documentation / Change log for 0.1.0
#29
flongford
closed
4 years ago
0
ENH: Include new Generic Base classes for Pipeline objects
#28
flongford
closed
4 years ago
1
CLN: Refactor Generic Simulation classes to create public API
#27
flongford
closed
4 years ago
2
Refactor Generic MD Simulation objects
#26
flongford
opened
4 years ago
0
DEP: Replacing deprecated BaseDriverEvent propagation pathway
#25
flongford
closed
4 years ago
1
DOC: Minor update to Documentation
#24
flongford
closed
4 years ago
1
ENH: Use EDM Gromacs 2019 Egg
#23
flongford
closed
4 years ago
1
FIX: SimulationProgressEvent Serialize Method
#22
flongford
closed
4 years ago
0
Use EDM Gromacs egg
#21
flongford
closed
4 years ago
1
Experiment with numba in tools module routines
#20
flongford
opened
4 years ago
0
Improved Exception handling for Gromacs installation
#19
flongford
closed
4 years ago
4
BUG: Subprocess Error handling if Gromacs not installed
#18
flongford
closed
4 years ago
0
Better handling of methods that raise NotImplementedError needed
#17
flongford
opened
4 years ago
0
Include overwrite data option in SimulationDataSource
#16
flongford
closed
4 years ago
4
GromacsCoordinateReader Regex rules incorrect for loading trajectories
#15
flongford
closed
4 years ago
0
New IBaseProcess class
#14
flongford
closed
4 years ago
1
Refactor of GromacsPipeline
#13
flongford
closed
5 years ago
1
File check for Fragment topology parser
#12
flongford
closed
5 years ago
0
Implementing working Codecov
#11
flongford
closed
5 years ago
1
DOC: updated README with installation instructions
#10
flongford
closed
5 years ago
0
FIX: Implemented numpy.rint in minimum image routine
#9
flongford
closed
5 years ago
0
Deprecated Gromacs command - Gromacs_select
#8
flongford
closed
4 years ago
1
FEAT: Gromacs trajectory file handling, involving post-processing
#7
flongford
closed
5 years ago
0
FEAT: New DataSources for pre-processing and running Simulations
#6
flongford
closed
5 years ago
0
ENH: Update to API and MoleculeDataSource
#5
flongford
closed
5 years ago
0
Gromacs >= 5.0 uses `gmx` command line protocol
#4
flongford
closed
4 years ago
1
Deprecated Gromacs command - Gromacs_genbox
#3
flongford
closed
4 years ago
0
FEAT: Inclusion of force-bdss CI and DataSource objects
#2
flongford
closed
5 years ago
0
FEAT: Introduce Gromacs Wrapper objects for Core API
#1
flongford
closed
5 years ago
0