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lumol-org
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lumol
Universal extensible molecular simulation engine
http://lumol.org/
BSD 3-Clause "New" or "Revised" License
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Implement Deref{Mut} for Vector3D and Matrix3D
#219
Luthaf
closed
6 years ago
0
Improve what we print to the logs
#218
Luthaf
closed
6 years ago
0
Move docs to sphinx
#217
g-bauer
closed
6 years ago
8
Use dist:precise on Travis
#216
Luthaf
closed
6 years ago
1
Some refactoring of the MoveCounter struct
#215
g-bauer
closed
6 years ago
0
Fix warning in MC move translate
#214
g-bauer
closed
6 years ago
0
Do not automatically sort atoms when reading the input
#213
Luthaf
closed
6 years ago
1
Free energy differences due to potential scaling
#212
g-bauer
opened
6 years ago
6
Convert the user manual and reference to Sphinx
#211
Luthaf
closed
6 years ago
1
Implement Gaussian potential
#210
g-bauer
closed
6 years ago
5
Input reference using sphinx
#209
g-bauer
closed
6 years ago
7
Only deploy docs to gh-pages once
#208
Luthaf
closed
6 years ago
0
Update cleanup for cached tests executables
#207
Luthaf
closed
6 years ago
0
Ewald parallel
#206
Luthaf
closed
6 years ago
1
Cleanup of math heavy code
#205
Luthaf
closed
6 years ago
0
Fix Resize move and add a simple NPT test
#204
Luthaf
closed
6 years ago
5
Possibly bug in `resize` MC move
#203
g-bauer
closed
6 years ago
4
TOML highlighting is broken in the user manual
#202
Luthaf
closed
6 years ago
8
Add a Rewrap control
#201
Luthaf
closed
6 years ago
4
Developper => Developer
#200
kud1ing
closed
6 years ago
1
Remove global translation and rotation on velocities initialization
#199
Luthaf
closed
6 years ago
3
Do not use an alias lumol-core => lumol
#198
Luthaf
closed
7 years ago
0
Various small fixes
#197
Luthaf
closed
7 years ago
1
[WIP]Tutorial for pair potential implementation
#196
g-bauer
closed
6 years ago
7
Switch particle storage to struct of array
#195
Luthaf
closed
7 years ago
9
Custom outputs
#194
Luthaf
closed
7 years ago
2
Pin version of mdBook
#193
azerupi
closed
7 years ago
1
Morse Potential implementation
#192
dd10-e
closed
7 years ago
12
Implementation of Morse Potential
#191
dd10-e
closed
7 years ago
4
Fix clippy warnings
#190
Luthaf
closed
7 years ago
1
Remove Ewald RwLock
#189
antoinewdg
closed
7 years ago
11
Remove inutile inline annotations
#188
dd10-e
closed
7 years ago
1
Remove #[inline] annotation on potentials
#187
Luthaf
closed
7 years ago
0
Account for bond potential in virial calculations
#186
Luthaf
closed
7 years ago
0
Allow user to provide a stress matrix in the input file for anisotropic barostat
#185
Luthaf
opened
7 years ago
0
Add move_all_rigid_molecules_cost function to GlobalCache
#184
Luthaf
opened
7 years ago
0
Set Ewald alpha and kmax from an user specified precision
#183
Luthaf
closed
6 years ago
1
Remove a few TODO from the code
#182
Luthaf
closed
7 years ago
1
Make GlobalPotential and GlobalCache use Configuration instead of System
#181
antoinewdg
closed
7 years ago
2
Do not use color codes in commits sha
#180
Luthaf
closed
7 years ago
3
Speedup Ewald::density_fft
#179
antoinewdg
closed
7 years ago
6
Use the builder pattern for trajectories
#178
Luthaf
closed
7 years ago
1
[WIP] New take on parallelizing Ewald::energy
#177
antoinewdg
closed
6 years ago
3
Use ordered maps for interactions storage
#176
Luthaf
closed
7 years ago
7
Use smallvec optimization for interactions storage
#175
Luthaf
closed
7 years ago
6
Fix typo Orthorombic => Orthorhombic
#174
Luthaf
closed
7 years ago
0
Make force computations use mutable slices.
#173
antoinewdg
closed
7 years ago
13
Forces computations should not allocate a force `Vec` and return it
#172
antoinewdg
closed
7 years ago
2
[WIP] Parallelize Ewald forces
#171
antoinewdg
closed
6 years ago
5
Paralellize Forces::compute
#170
antoinewdg
closed
7 years ago
2
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