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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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Optimize ompGemm_m multiply kernel
#327
tkoskela
opened
2 months ago
6
Extract inner cri calc into separate subroutine
#349
connoraird
opened
1 week ago
0
Error in l-m resolved projected DOS
#344
davidbowler
closed
1 week ago
1
Fix error in l-m resolved pDOS
#345
davidbowler
closed
1 week ago
0
Refactor duplicated code in m_kern_exx_ subroutines
#346
tkoskela
opened
2 weeks ago
7
Removing repeated code in python test file
#334
connoraird
closed
1 week ago
0
Possible bug when running on one MPI process
#321
tkoskela
opened
2 months ago
5
Update versions of github actions
#348
tkoskela
closed
1 week ago
1
test_003 fails with XC_LIBRARY = CQ
#347
tkoskela
opened
1 week ago
0
Run weak scaling tests
#264
tkoskela
opened
7 months ago
3
Test different multiply kernels in testsuite
#270
tkoskela
closed
3 weeks ago
6
Multi threading exact exchange
#276
tkoskela
closed
3 weeks ago
9
Add system.make file for archer2
#340
tkoskela
closed
1 month ago
1
Backtrack line minimisation can fail
#343
davidbowler
opened
1 month ago
0
Add system.make file for cosma
#342
tkoskela
opened
1 month ago
2
Overlap communication with computation in multiply_module
#290
ilectra
opened
5 months ago
2
Add system.make file for Cosma
#341
tkoskela
closed
1 month ago
1
Add system.make file for myriad
#317
tkoskela
closed
1 month ago
1
276 combine nsf loops
#320
connoraird
closed
2 months ago
2
Investigate FFTs
#339
tkoskela
opened
1 month ago
0
Strange Fermi energy for gapped states
#338
tsuyoshi38
opened
1 month ago
0
Data alignment in m_kern_min
#337
tkoskela
closed
2 months ago
1
Release 1.3
#314
davidbowler
closed
2 months ago
1
Change system.make approach in Makefile
#332
davidbowler
closed
2 months ago
3
Changed default system.make behaviour, tidied up files
#335
davidbowler
closed
2 months ago
1
Output error with variable spin and Methfessel-Paxton smearing
#336
davidbowler
opened
2 months ago
0
Updates to fix RTD and add information on restarting
#333
davidbowler
closed
2 months ago
0
Separate system specific and non system specific things in system.make
#329
tkoskela
opened
2 months ago
7
Update kathleen system make file
#331
connoraird
closed
2 months ago
1
Kathleen system.make file is using Conquest XC library
#308
tkoskela
closed
2 months ago
2
276 thread exx phi on grid
#324
connoraird
closed
2 months ago
0
Properly abort the calculation if wrong method for variable temperatu…
#319
AugustinLu
closed
2 months ago
3
Updated manual entry for padding of matrices
#330
davidbowler
closed
2 months ago
0
Add documentation for installing with Spack
#263
tkoskela
closed
2 months ago
0
276 use blas
#323
connoraird
closed
2 months ago
1
Memory error associated with LibXC module
#299
davidbowler
closed
2 months ago
2
Correct array references and allocation in LibXC modules
#328
davidbowler
closed
2 months ago
0
Add extended XYZ file output for static run and structural optimization
#305
JianboLin
closed
2 months ago
4
Add extended XYZ file output for static run and structural optimization
#318
JianboLin
closed
2 months ago
4
Non-zero forces for perfect bulk with some k-point meshes
#322
davidbowler
closed
2 months ago
4
Change test titles to remove numbering
#326
davidbowler
opened
2 months ago
0
add topics
#325
Beliavsky
opened
2 months ago
0
Instructions for installation (Ubuntu/WSL)
#310
AugustinLu
opened
3 months ago
7
Corrected the expression for the temperature change rate (control.f90).
#316
AugustinLu
closed
3 months ago
4
Temperature change per step in variable temperature MD
#315
AugustinLu
closed
3 months ago
0
Variable temperature during molecular dynamics simulation
#243
AugustinLu
closed
3 months ago
16
Output frequency for xsf and xyz trajectories
#255
AugustinLu
closed
3 months ago
4
Format of the forces in extXYZ output file.
#274
AugustinLu
closed
3 months ago
7
pseudo_tm_info uses XC
#313
tkoskela
opened
3 months ago
3
Implementation of variable temperature
#253
AugustinLu
closed
3 months ago
3
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