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brucefan1983
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NEP_CPU
CPU version of NEP
GNU General Public License v3.0
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Throw an error for invalid `l_max`
#41
elindgren
opened
1 week ago
2
nep5
#40
brucefan1983
closed
2 weeks ago
0
lmax extension
#39
brucefan1983
closed
2 weeks ago
0
move coeff setting and type map from init to coeff
#38
BBBuZHIDAO
closed
2 months ago
1
update README file
#37
BBBuZHIDAO
closed
2 months ago
0
enable typewise cutoff
#36
brucefan1983
closed
2 months ago
0
remove nep2
#35
brucefan1983
closed
2 months ago
0
add a mapping from atom type to element
#34
BBBuZHIDAO
closed
2 months ago
1
fix comma
#33
brucefan1983
closed
3 months ago
0
add 3 more D3 functional
#32
brucefan1983
closed
3 months ago
0
Standardized the interface format of the NEP hybrid potential function
#31
XiTanna
closed
2 months ago
1
Add hybrid to NEP
#30
XiTanna
closed
5 months ago
0
add the hybrid pair_style for lammps
#29
luowh35
closed
5 months ago
3
remove DFTD3
#28
brucefan1983
closed
1 year ago
3
Neighbor
#27
brucefan1983
closed
1 year ago
0
reduce max neighbor from 10000 to 5000
#26
brucefan1983
closed
1 year ago
0
Update the zbl part of NEP_CPU
#25
Jonsnow-willow
closed
1 year ago
0
add dftd3
#24
brucefan1983
closed
1 year ago
0
add polarizability
#23
brucefan1983
closed
1 year ago
1
Add an interface to predcting polarizability for calorine
#22
brucefan1983
closed
1 year ago
0
compiling lammps with cmake and NEP
#21
Movaffaq
closed
1 year ago
1
Feature request: Descriptor gradients
#20
NicklasOsterbacka
opened
1 year ago
2
[Q] neigh_modify exclude
#19
chem-william
closed
1 year ago
2
Table speedup
#18
brucefan1983
closed
1 year ago
2
Feature request: OpenMP support.
#17
initqp
closed
1 year ago
12
add dipole prediction
#16
brucefan1983
closed
1 year ago
0
an updata to flexible zbl
#15
Jonsnow-willow
closed
1 year ago
0
enable up to 103 elements
#14
brucefan1983
closed
1 year ago
0
Added ouput to improve error parsing
#13
erhart1
closed
1 year ago
2
MN read from nep.txt
#12
bigd4
closed
1 year ago
1
Fix bug in applyMicOne
#11
bigd4
closed
2 years ago
0
add element_list
#10
bigd4
closed
2 years ago
1
update NEP3 class to consider NEP4
#9
brucefan1983
closed
2 years ago
0
auto detect lammps version
#8
bigd4
closed
2 years ago
1
always calculate total energy and virial for LAMMPS
#7
brucefan1983
closed
2 years ago
0
new neighbor list request for newer LAMMPS
#6
brucefan1983
closed
2 years ago
2
Compile the LAMMPS 2022 problem
#5
zhangyuwen984
closed
2 years ago
1
Copyright
#4
brucefan1983
closed
2 years ago
0
add lammps interface
#3
bigd4
closed
2 years ago
1
Revert to std::cout from printf
#2
elindgren
closed
2 years ago
0
Revert back to std::cout from printf
#1
elindgren
closed
2 years ago
4