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paesanilab
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MBX
MBX is an energy and force calculator for data-driven many-body simulations.
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Formatting with clang-format
#49
chemphys
closed
6 years ago
2
Add clang-format style file
#48
andysim
closed
6 years ago
2
Documentation + Testing + Cleaning
#47
chemphys
closed
6 years ago
3
Major update
#46
chemphys
closed
6 years ago
1
CMake Behaving weird for the plugin
#45
chemphys
closed
5 years ago
2
PBC dispersion
#44
chemphys
closed
5 years ago
3
Periodic Boundary Conditions Domain Decomposition
#43
chemphys
closed
6 years ago
3
Set/Get coordinates and get gradients from system needs modification
#42
chemphys
closed
6 years ago
1
Updating the master branch
#41
chemphys
closed
6 years ago
1
OpenMM plugin for clusters MB-pol/MB-nrg [WIP]
#40
chemphys
closed
4 years ago
31
Added parallel condensation of gradients
#39
chemphys
closed
6 years ago
4
Implementation of binary tree to condense gradients
#38
chemphys
closed
6 years ago
1
2B and 3B parallelization
#37
chemphys
closed
6 years ago
27
Mrr/parallelization
#36
chemphys
closed
6 years ago
4
Parallelization of Electrostatics and new Ions
#35
chemphys
closed
6 years ago
0
Header clean up to reduce compilation time
#34
chemphys
closed
6 years ago
2
Travis CI compilation time
#33
chemphys
closed
6 years ago
2
Energy calculations with water and cesium
#32
bella-le
closed
6 years ago
2
Optimizing the parallelization of Electrostatics
#31
chemphys
closed
6 years ago
0
Memory leak when compiling with GNU
#30
chemphys
closed
4 years ago
1
VTune report and Performance optimization [WIP]
#29
chemphys
closed
6 years ago
16
Migration of tests to use python [WIP]
#28
chemphys
closed
6 years ago
1
Full core structure developed
#27
chemphys
closed
7 years ago
2
Bug in Domain decomposition
#26
chemphys
closed
7 years ago
1
Implement Electrostatics [WIP]
#25
chemphys
closed
7 years ago
5
Add function to set charges [WIP]
#24
chemphys
closed
6 years ago
1
Add Function to set positions of the virtual sites [WIP]
#23
chemphys
closed
6 years ago
1
Tang-Toennies function modification [WIP]
#22
chemphys
closed
6 years ago
4
Timings Info
#21
chemphys
closed
7 years ago
4
Implemented 2B, 3B and dispersion
#20
chemphys
closed
7 years ago
0
Dispersion Interaction [WIP]
#19
chemphys
closed
7 years ago
2
icpc fails to compile code when optimization is activated
#18
chemphys
closed
7 years ago
8
Vectorization of polynomials for H2O 2b/3b [WIP]
#17
chemphys
closed
6 years ago
24
Problem with intel compilers and clang
#16
chemphys
closed
7 years ago
2
Add two-body PEFs for water [WIP]
#15
chemphys
closed
7 years ago
0
Travis CI and CMake functional
#14
chemphys
closed
7 years ago
0
Adds a working Came and TravisCI script
#13
dgasmith
closed
7 years ago
1
Vectorization of water monomer energy [WIP]
#12
chemphys
closed
7 years ago
10
Mrr/vectorize 1b water
#11
chemphys
closed
7 years ago
0
Migrate compilation to CMake [WIP]
#10
chemphys
closed
7 years ago
1
Add water monomer energy function [WIP]
#9
chemphys
closed
7 years ago
0
Add Travis CI [WIP]
#8
chemphys
closed
7 years ago
1
Issue #5 solved
#7
chemphys
closed
7 years ago
0
Making Clusters_Ultimate public
#6
chemphys
closed
7 years ago
0
Domain decomposition implementation [WIP]
#5
chemphys
closed
7 years ago
7
Structure and timeline [WIP]
#4
chemphys
closed
6 years ago
2
MB dynamic polymorphism
#3
darcykimball
closed
7 years ago
3
Two pointers to same value
#2
chemphys
closed
7 years ago
3
Need to check the memory issues.
#1
chemphys
closed
7 years ago
1
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