issues
search
mphowardlab
/
relentless
Computational materials design, with less code.
https://relentless.readthedocs.io
BSD 3-Clause "New" or "Revised" License
10
stars
1
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Check for compatibility between box dimension and Lz for HOOMD versions
#230
mphoward
closed
10 months ago
1
Test Python 3.12
#229
mphoward
closed
5 months ago
0
Add option to specify whether HOOMD runs on CPU or GPU
#228
mphoward
closed
5 months ago
0
`relentless.simulate.InitializeRandomly` fails to raise "Failed to randomly pack this box" error in MPI
#227
clpetix
opened
1 year ago
1
Revisit test and publish workflows
#226
mphoward
opened
1 year ago
0
Shorten tests and update workflows
#225
mphoward
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#224
pre-commit-ci[bot]
closed
1 year ago
0
Use absolute path for `InitializeFromFile`
#223
clpetix
closed
1 year ago
1
`InitializeFromFile` should not use relative path
#222
mphoward
closed
1 year ago
0
Document how to use mpi4py to avoid deadlock
#221
mphoward
opened
1 year ago
1
Energy minimization does not allow options to be default None
#220
mphoward
closed
1 year ago
0
Allow energy minimization options to take defaults
#219
mphoward
closed
1 year ago
0
Remove directory from objective function result
#218
mphoward
opened
1 year ago
0
Scrub temporary data and files from simulation output
#217
mphoward
opened
1 year ago
0
Cast directory in steepest descent
#216
mphoward
closed
1 year ago
0
Directory does not work as a string in optimization
#215
mphoward
closed
1 year ago
0
Support HOOMD 4
#214
mphoward
closed
5 months ago
0
Clarify `GradientTest` for constrained variables
#213
mphoward
opened
1 year ago
0
Add filename argument for analyzers
#212
mphoward
closed
1 year ago
0
Add HOOMD 3.11.0 to test configuration
#211
mphoward
closed
1 year ago
1
Test HOOMD 3.11.0
#210
mphoward
closed
1 year ago
0
Ensemble JSON serialization sometimes fails
#209
mphoward
closed
1 year ago
0
Explicitly cast types during JSON serialization
#208
mphoward
closed
1 year ago
0
Improve default values of collections and errors
#207
mphoward
closed
1 year ago
0
Give `PairMatrix` a default value
#206
mphoward
closed
1 year ago
0
Add an optional filename to Record operation
#205
clpetix
closed
1 year ago
0
Pair potentials are trimmed incorrectly when no cutoffs are set
#204
mphoward
closed
1 year ago
0
Fix pair potential cutoff when `rmax` is not specified
#203
mphoward
closed
1 year ago
0
Allow analyzers to be invoked multiple times
#202
mphoward
opened
1 year ago
0
Improve packaging and installation
#201
mphoward
closed
1 year ago
1
Only take HOOMD snapshot for analysis when needed
#200
mphoward
closed
1 year ago
1
Enforce constraint on N in HOOMD `EnsembleAverage`
#199
mphoward
closed
1 year ago
0
Test Jupyter notebooks in GitHub Actions
#198
mphoward
closed
1 year ago
1
Support I/O with both GSD and LAMMPS files
#197
mphoward
closed
1 year ago
8
[pre-commit.ci] pre-commit autoupdate
#196
pre-commit-ci[bot]
closed
1 year ago
0
Pilfer `__init__` methods for simulation operations
#195
mphoward
closed
1 year ago
1
Refactor EnsembleAverage interface and implementations
#194
mphoward
closed
1 year ago
3
Run Jupyter notebook examples as part of automated testing
#193
mphoward
closed
1 year ago
0
Update test configuration
#192
mphoward
closed
1 year ago
2
Dilute NPT simulations
#191
clpetix
closed
1 year ago
1
Refactor potential tabulators
#190
mphoward
closed
1 year ago
0
Refactor LAMMPS command methods as private
#189
mphoward
closed
1 year ago
1
Refactor `EnsembleAverage` arguments
#188
mphoward
closed
1 year ago
0
Make LAMMPS `*_commands` methods private
#187
mphoward
closed
1 year ago
0
Implement Packmol as an option for random initialization
#186
clpetix
opened
1 year ago
0
Refactor Potentials to not have a default
#185
mphoward
closed
1 year ago
0
Use variable name rather than variable object
#184
mphoward
opened
1 year ago
0
Refactor variable graph to use weak references
#183
mphoward
opened
1 year ago
0
Refactor variables
#182
mphoward
closed
1 year ago
0
Improve random initialization
#181
mphoward
closed
1 year ago
2
Previous
Next