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flare_pp
A many-body extension of the FLARE code.
MIT License
35
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6
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Broken link to Google Colab
#53
CMSDAR
closed
1 year ago
1
building issue
#52
Teng-Martin-Ma
closed
1 year ago
0
uncertainties
#51
eric-yu-zhu
closed
1 year ago
2
Negative Likelihood in OTF training
#50
eric-yu-zhu
closed
1 year ago
6
questions on merging otf models and segmentation fault
#49
eric-yu-zhu
closed
1 year ago
4
stress tensor
#48
eric-yu-zhu
closed
1 year ago
2
Incompatibility with CP2K Calculator
#47
potus28
closed
1 year ago
7
LAMMPS Squared Exponential Kernel
#46
Basti1211
closed
1 year ago
2
compilation problem with lammps-flare for gpu via kokkos
#45
eric-yu-zhu
closed
1 year ago
4
Help for processing large dataset
#44
mhsiron
opened
1 year ago
23
LAMMPS return nan for potential energy, tot energy, pressure, etc
#43
mhsiron
opened
1 year ago
22
FLARE_Tutorial_2021.ipynb produces incorrect potential energies
#42
eric-yu-zhu
closed
1 year ago
3
Lammps stable branch will not compile with flare
#41
niklundgren
opened
2 years ago
2
Train SGP using FLARE's GPFA module
#40
hhlim12
closed
2 years ago
1
Errors when Compiling LAMMPS
#39
GTQ0319
closed
2 years ago
2
Fix lammps variance for isolated atoms
#38
YuuuXie
closed
2 years ago
0
fail install flare_pp
#37
McAlexDudu
closed
2 years ago
4
LAMMPS simulation not starting when vacuum in structure
#36
VictorBrouwers
opened
2 years ago
3
SGP calculator & lammps variance multi-cutoff
#35
YuuuXie
closed
2 years ago
0
Jon/cleanup
#34
jonpvandermause
closed
2 years ago
0
Interface bugfix
#33
YuuuXie
closed
2 years ago
0
Linear map: add some unit tests
#32
YuuuXie
closed
2 years ago
0
TypeError at `gp_model.add_training_structure(train_struc)`
#31
MengnanCui
closed
2 years ago
3
Power=1 linear model
#30
YuuuXie
closed
2 years ago
0
likelihood gradient acceleration computing from Sigma matrix
#29
YuuuXie
closed
2 years ago
0
Implemented multiple cutoffs for kokkos
#28
anjohan
closed
2 years ago
0
Implement sparse gp variance in lammps
#27
YuuuXie
closed
2 years ago
0
Add GPU acceleration to the LAMMPS plugin through Kokkos
#26
anjohan
closed
2 years ago
0
using structure descriptors other than B2 seem to cause the program to be killed with no other message
#25
jmusiel
opened
2 years ago
1
add deepcopy to mean_efs to prevent memory accumulation
#24
YuuuXie
closed
2 years ago
0
Is it possible to implement my own descriptor classes in python?
#23
jmusiel
closed
2 years ago
1
Write_model for SGP_Calculator
#22
YuuuXie
closed
2 years ago
0
Write_model for SGP_calculator class?
#21
Renevio
closed
2 years ago
4
Likelihood gradient computed from Sigma
#20
YuuuXie
closed
2 years ago
0
Bk descriptors
#19
YuuuXie
opened
3 years ago
0
[WIP] Bk descriptors & Likelihood_grad for likelihood_stable
#18
YuuuXie
closed
3 years ago
0
Extraneous files should be removed
#17
jonpvandermause
opened
3 years ago
0
Nans show up in lammps potential file if SGP covariance matrices aren't up to date
#16
jonpvandermause
opened
3 years ago
0
Remove numpy / scipy redundancy and add pybind11 to requirements.txt
#15
stevetorr
closed
3 years ago
3
MPI support for SGP construction
#14
YuuuXie
opened
3 years ago
0
ImportError: undefined symbol associated with importing flare_pp
#13
jmusiel
closed
3 years ago
4
Rewrite b2 lmp
#12
YuuuXie
closed
2 years ago
0
[WIP] B1 descriptor
#11
YuuuXie
closed
3 years ago
0
Add <string> to radial.h
#10
anjohan
closed
3 years ago
0
Json
#9
jonpvandermause
closed
3 years ago
0
Multiple cutoffs
#8
jonpvandermause
closed
3 years ago
0
key word args support
#7
YuuuXie
opened
3 years ago
0
Variance mapping for LAMMPS
#6
YuuuXie
closed
3 years ago
0
Changes file structure and cmake
#5
dmclark17
closed
4 years ago
0
Pulling master into my dev branch
#4
dmclark17
closed
4 years ago
0
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