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OrderN
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CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
http://www.order-n.org/
MIT License
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Variable temperature during molecular dynamics simulation
#243
AugustinLu
closed
3 months ago
16
Memory leak for linear scaling ompGemm_m kernel on atom movement
#280
davidbowler
closed
4 months ago
14
Merge post-processing utility
#92
davidbowler
closed
2 years ago
13
XSF file from MD lacks ANIMSTEPS
#39
ajjackson
closed
1 year ago
13
Missing potential and input file in pseudo-and-pao for O
#66
lionelalexandre
closed
3 years ago
11
Possible issue with gcc@13
#301
connoraird
closed
3 months ago
10
Thread loops over blocks
#195
tkoskela
closed
8 months ago
10
Non-integer for atomic number
#52
tsuyoshi38
closed
3 years ago
10
Multi threading exact exchange
#276
tkoskela
closed
2 weeks ago
9
MakeIonFiles segmentation fault for LDA
#63
smujahed
closed
3 years ago
9
Refactor duplicated code in m_kern_exx_ subroutines
#346
tkoskela
opened
2 weeks ago
7
Separate system specific and non system specific things in system.make
#329
tkoskela
opened
2 months ago
7
Instructions for installation (Ubuntu/WSL)
#310
AugustinLu
opened
3 months ago
7
Format of the forces in extXYZ output file.
#274
AugustinLu
closed
3 months ago
7
Refactor the testsuite
#201
tkoskela
closed
10 months ago
7
Optimize ompGemm_m multiply kernel
#327
tkoskela
opened
2 months ago
6
Test different multiply kernels in testsuite
#270
tkoskela
closed
2 weeks ago
6
Hartree stress wrong for non-SCF calculations
#214
davidbowler
closed
9 months ago
6
Added initial tests
#184
davidbowler
closed
11 months ago
6
Post-processing issue for band density: integration value
#173
JianboLin
closed
11 months ago
6
Question: compiling tools
#158
VictorEijkhout
closed
1 year ago
6
Problem in setting spin-dependent atomic charge density
#127
tsuyoshi38
closed
1 year ago
6
Error Basis Generation with Hf
#87
negf
closed
2 years ago
6
Segmentation fault - invalid memory reference at pzhegvx call
#67
lionelalexandre
closed
3 years ago
6
Possible bug when running on one MPI process
#321
tkoskela
opened
2 months ago
5
Version Control system.make for different machines
#272
ilectra
closed
7 months ago
5
Reduce code duplication in PAO_grid_transform_module
#244
tkoskela
opened
8 months ago
5
How to determine the matrix size of padded Hamiltonian (Padding Hamiltonian Matrix)
#223
tsuyoshi38
opened
9 months ago
5
Find safer way to get date and git info during build
#190
tkoskela
opened
11 months ago
5
possible memory leak in buildK (DiagModule.f90)
#71
negf
closed
3 years ago
5
Non-zero forces for perfect bulk with some k-point meshes
#322
davidbowler
closed
2 months ago
4
Add extended XYZ file output for static run and structural optimization
#318
JianboLin
closed
2 months ago
4
Corrected the expression for the temperature change rate (control.f90).
#316
AugustinLu
closed
3 months ago
4
Add extended XYZ file output for static run and structural optimization
#305
JianboLin
closed
2 months ago
4
Test all multiply kernels in CI
#292
tkoskela
closed
3 months ago
4
Output frequency for xsf and xyz trajectories
#255
AugustinLu
closed
3 months ago
4
Tidy up calls for restarting from existing density matrix
#249
davidbowler
closed
7 months ago
4
Investigate performance of threaded matrix multiply kernel
#248
tkoskela
closed
7 months ago
4
Tk/ci skeleton
#189
tkoskela
closed
11 months ago
4
Choose testing framework
#187
tkoskela
closed
10 months ago
4
Add input for tests
#177
tkoskela
closed
11 months ago
4
Poor SCF convergence at small residuals with Kerker pre-conditioning
#162
davidbowler
closed
10 months ago
4
Improve error message from partitioning when there are more processes than atoms
#106
Euicheol-Shin
closed
1 year ago
4
Error in the calculations with ghost atoms.
#90
tsuyoshi38
opened
3 years ago
4
Bug fix: correct the cell optimisation with constrained ratios
#51
davidbowler
closed
3 years ago
4
Extend the semi-empirical DFT vdW implementations
#31
davidbowler
opened
4 years ago
4
Change system.make approach in Makefile
#332
davidbowler
closed
2 months ago
3
Properly abort the calculation if wrong method for variable temperatu…
#319
AugustinLu
closed
2 months ago
3
pseudo_tm_info uses XC
#313
tkoskela
opened
3 months ago
3
Non-halo atom error in set_bucket_module.f90
#306
davidbowler
closed
3 months ago
3
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