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abacusmodeling
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abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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Build(deps): Bump docker/build-push-action from 4 to 5
#288
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump docker/setup-buildx-action from 2 to 3
#287
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump docker/metadata-action from 4 to 5
#286
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 4
#285
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump docker/login-action from 2 to 3
#284
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump actions/checkout from 3 to 4
#283
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 4
#282
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 3
#281
dependabot[bot]
closed
1 year ago
1
Fix: PBE loop when in INPUT dft_functional==HF
#280
PeizeLin
closed
1 year ago
0
Error when using Interface to Wannier90 by ABACUS
#279
ProPLr00
closed
10 months ago
1
For hackathon
#278
wenfei-li
closed
1 year ago
0
Test : add integrate tests for exx
#277
PeizeLin
closed
1 year ago
0
We suggest the PRs to be proposed in the https://github.com/deepmodeling/abacus-develop repository
#276
dyzheng
opened
1 year ago
0
Fix the issue 2218
#275
Qx80610702
closed
1 year ago
1
We suggest the issues to be proposed in the https://github.com/deepmodeling/abacus-develop repository
#274
mohanchen
opened
1 year ago
0
abacus crushed with HSE band calculation
#273
zhang-changwei
closed
1 year ago
1
abacus crushed with spin+HSE calculation
#272
zhang-changwei
closed
1 year ago
1
When compiling ABACUS with Cmake, configure passed, but an elpa_eigenvectors_all_host_arrays_d undefined error occurred during the make build phase.
#271
A-006
closed
1 year ago
2
GenELPA upgrades to compatible with the latest version of ELPA
#270
pplab
closed
1 year ago
0
GenELPA upgrades to compatible with the latest version of ELPA
#269
pplab
closed
1 year ago
1
UT of void matrix::reshape( const int nr_new, const int nc_new, const bool flag_zero );
#268
KCJ2000
closed
1 year ago
1
Mismatch in orbital order between hamiltonian and the Orbital file
#267
zhang-changwei
closed
1 year ago
1
the abnormal total-stress values in Mn3ZnC system
#266
zjdai
closed
1 year ago
1
Test:UT of element_basis_index
#265
yaohaoze
closed
1 year ago
0
I will add the UT for element_basis_index
#264
yaohaoze
closed
1 year ago
0
Which compiler is recommended for the GPU version?
#263
pplab
closed
1 year ago
3
Build(deps): Bump aws-actions/configure-aws-credentials from 1 to 2
#262
dependabot[bot]
closed
1 year ago
1
Build(deps): Bump crazy-max/ghaction-github-pages from 2 to 3
#261
dependabot[bot]
closed
1 year ago
1
v3.1.4
#260
dyzheng
closed
1 year ago
0
Test：UT of void matrix::fill_out(const double x)
#259
KCJ2000
closed
1 year ago
0
I will add the UT of MemAvalible,TEST_LEVEL and Tamplate of V*M
#258
yaohaoze
closed
1 year ago
0
cell-relax is difficult to converge
#257
1041176461
closed
1 year ago
0
I will add the UT Tamplate vector*matrix and MemAvaliable
#256
yaohaoze
closed
1 year ago
0
Something wrong when installing ABACUS.
#255
tangerious
closed
1 year ago
1
Convergence of self-consistent computation of the slab model of TaAs
#254
xinliang-huang
closed
1 year ago
2
Wrong band structure obtained by HSE
#253
1041176461
closed
1 year ago
2
Test:UT of matrixAlloc
#252
yuhuan12
closed
1 year ago
0
add nspin==4 in XC_Functional::v_xc_libxc()
#251
PeizeLin
closed
1 year ago
0
1. add bessel parameters for Input
#250
PeizeLin
closed
1 year ago
0
update V3.1.0
#249
dyzheng
closed
1 year ago
0
"envelope" feature has been broken
#248
dyzheng
closed
1 year ago
2
Openmp sjw update build_Nonlocal_mu_new()
#247
13015339981
closed
1 year ago
1
The calculation is not convergent for two-dimensional materials
#246
jinxin68
closed
1 year ago
2
word = relax_new Fail to read parameters.
#245
jinxin68
closed
1 year ago
1
Incorrect total enery output when using tddft
#244
ESROAMER
closed
1 year ago
6
Kpoint test
#243
ruiyiQM
closed
1 year ago
0
The ocp function is aimed at the difficulty of multiple k points
#242
19227sh
closed
1 year ago
1
The ocp function is aimed at the difficulty of multiple k points
#241
19227sh
closed
1 year ago
0
1. change distinguishing between exx_lri_double and exx_lri_complex from GlobalV::GAMMA_ONLY_LOCAL to GlobalC::exx_info.info_ri.real_number
#240
PeizeLin
closed
1 year ago
1
LCAO_gen_fixedH---mu_new
#239
13015339981
closed
1 year ago
1
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