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deepmodeling
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deepks-kit
a package for developing machine learning-based chemically accurate energy and density functional models
GNU Lesser General Public License v3.0
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problems of package and function versions in the case of running a single water molecule in deepks
#81
yycx1111
opened
1 week ago
2
How to install deepks offline？
#80
yycx1111
opened
4 weeks ago
0
Update generator_abacus.py's make_abacus_scf_input() to Support Simultaneous Training of Systems with Different Element Compositions
#79
JohnYan98
closed
1 month ago
0
Update generator_abacus.py's make_abacus_scf_stru() to Support Simultaneous Training of Systems with Different Element Compositions
#78
JohnYan98
closed
2 months ago
2
Change the location to read in *.npy files calculated by ABACUS
#77
xuan112358
closed
3 months ago
0
Change the location to read in *.npy files
#76
xuan112358
closed
3 months ago
0
fix: remove ref-names from .git_archival.txt
#75
njzjz-bot
opened
4 months ago
0
How to get the atom.npy/energy.npy/force.npy for deepks training?
#74
yycx1111
opened
6 months ago
0
Number of atoms in the deepks training system
#73
yycx1111
opened
6 months ago
0
feat(build): Add Git archives version files
#72
njzjz-bot
closed
7 months ago
2
CI: Setup Dependabot for GitHub Actions
#71
njzjz-bot
closed
7 months ago
0
Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates
#70
Shangguanying992
opened
8 months ago
9
Poor Convergence in AIMD Dataset Generation with VASP for Abacus Calculation
#69
Shangguanying992
closed
8 months ago
2
RuntimeError: No system available during deepks model training.
#68
Shangguanying992
opened
10 months ago
1
Unable to Reshape Data Correctly - ValueError: cannot reshape array of size 28800 into shape (40000,8,18)
#67
Shangguanying992
closed
10 months ago
3
RuntimeError: Job 69be6321-337e-4f5e-8a5e-04f8416aac72 failed for more than 3 times
#64
Shangguanying992
closed
11 months ago
1
update develop branch so that it is in sync with abacus branch
#63
y1xiaoc
closed
11 months ago
0
yaml version out of date
#62
Yi-FanLi
opened
1 year ago
1
问一下对于磁性材料的交换关联
#61
zc994646659
closed
11 months ago
2
fix index in template_abacus.py
#60
wenfei-li
closed
1 year ago
0
loaded atom.npy to each train/test group folder
#59
ouqi0711
closed
1 year ago
0
systems/group.00 failed! error: Unable to allocate 49.6 GiB for an array with shape (6663254520,) and data type float64
#58
xrik
closed
1 year ago
3
merge develop into master
#57
y1xiaoc
closed
1 year ago
0
enables the use of coord.npy and type_raw for abacus-deepks
#56
ouqi0711
closed
1 year ago
0
Support of LSF system for DeePKS built-in dispatcher
#55
scott-5
closed
1 year ago
2
enables multi-k bands training
#54
ouqi0711
closed
1 year ago
0
Update template_abacus.py to make abacus input keywords consistent with the default values
#53
ouqi0711
closed
1 year ago
0
Projector basis and spherical harmonics
#51
nqhq-lou
closed
1 year ago
0
updated documentation and fixed element-fitting issue for abacus
#49
ouqi0711
closed
2 years ago
0
minor bug fixed for kspacing usage
#48
ouqi0711
closed
2 years ago
0
minor bug fixed for kspacing usage
#47
ouqi0711
closed
2 years ago
0
added nspin and symmetry keywords for ABACUS
#46
ouqi0711
closed
2 years ago
0
commit ceb45f8 has been mistakenly reverted and corresponding fixes have been re-done in this PR
#45
ouqi0711
closed
2 years ago
0
minor bug in stat.py fixed
#44
ouqi0711
closed
2 years ago
0
update documentation
#43
ouqi0711
closed
2 years ago
0
minor bug fixed for multi-k points specification
#42
ouqi0711
closed
2 years ago
0
Update important-outputs-explanation.rst
#41
ouqi0711
closed
2 years ago
0
Added renamed files
#40
ouqi0711
closed
2 years ago
0
fixed the task_per_node and cpus_per_task confusion
#39
ouqi0711
closed
2 years ago
0
Abacus-deepks doc added
#36
ouqi0711
closed
2 years ago
0
Small Changes for abacus
#35
maki49
closed
2 years ago
0
merge from abacus branch to develop branch
#34
ouqi0711
closed
2 years ago
0
Added PBS support
#33
ouqi0711
closed
2 years ago
0
docs: update conda install pyscf
#32
LePingKYXK
closed
2 years ago
4
Support submitting jobs by DPDispatcher
#31
maki49
closed
2 years ago
0
dflow+deepks issue for Hackathon
#30
ouqi0711
closed
1 year ago
1
Abacus
#29
PoloTier
closed
2 years ago
0
Abacus
#28
PoloTier
closed
2 years ago
0
Adjust the key word of ABACUS and add stress label
#27
ouqi0711
closed
2 years ago
0
modified ABACUS input parameters to make it compatible with ABACUS 2.2 and added stress label
#26
ouqi0711
closed
2 years ago
0
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