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lanl
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qmd-progress
PROGRESS: Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure Solver.
https://qmd-progress.readthedocs.io/
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Vectorize H and dH methods
#295
mewall
closed
2 months ago
0
Two-level model example generates a STOP
#294
finkeljos
opened
3 months ago
0
Performance improvement in response calc
#293
mewall
closed
4 months ago
0
add topic `electronic-structure` in About section
#292
Beliavsky
opened
4 months ago
0
Fixes to have GPMD as a lib
#291
cnegre
closed
3 months ago
0
Ewald memory
#290
mewall
closed
4 months ago
0
Code optimizations
#289
mewall
closed
5 months ago
0
Fix bug in graph mod
#288
mewall
closed
5 months ago
0
Apply gnu specific flag only when gnu compiler
#287
jeanlucf22
closed
8 months ago
0
Fix number of columns in 3d bio benchmark
#286
jeanlucf22
closed
9 months ago
0
Make C-interface a build time option
#285
jeanlucf22
closed
9 months ago
0
Use matrix sparsity in 3d bio benchmark
#284
jeanlucf22
closed
9 months ago
0
Modifications for Cray build
#283
mewall
closed
9 months ago
2
Add requirements.txt
#282
nicolasbock
closed
9 months ago
4
Fix a few things in 3d benchmark
#281
jeanlucf22
closed
9 months ago
0
Add blank line
#280
jeanlucf22
closed
9 months ago
1
Add dmconstruction3d benchmark
#279
jeanlucf22
closed
9 months ago
3
3d synthetic Hamiltonian for benchmarking
#278
jeanlucf22
opened
11 months ago
0
Add Python linter
#277
nicolasbock
opened
11 months ago
0
C interface
#276
ares201005
closed
11 months ago
0
Fix abs function
#275
jeanlucf22
closed
11 months ago
5
Do not redefine release/debug compile flags
#274
jeanlucf22
closed
11 months ago
0
Reduce auxilliary matrices in diagonalization
#273
jeanlucf22
closed
11 months ago
0
Links not working in tutorial
#272
jeanlucf22
closed
1 year ago
1
Clean up SP2 and benchmark
#271
jeanlucf22
closed
1 year ago
1
Simplify cmake in tutorial
#270
jeanlucf22
closed
1 year ago
0
modelham construction prints out matrix only when verbode>0
#269
jeanlucf22
closed
1 year ago
0
Remove support for ellsort format
#268
jeanlucf22
closed
1 year ago
0
Documentation feedback
#267
jeanlucf22
opened
1 year ago
0
Edits to support lanl31 params
#266
mewall
closed
1 year ago
0
Edits to enable GPU builds of gpmd
#265
mewall
closed
1 year ago
0
Fix formatting of references
#264
nicolasbock
closed
1 year ago
0
Tut
#263
cnegre
closed
1 year ago
0
C interface for progress functions
#262
ares201005
closed
1 year ago
4
Fix memory leak in prg_twolevel_model symmetrization
#261
mewall
closed
1 year ago
1
C interface for density matrix module
#260
ares201005
closed
1 year ago
1
C-interface (Please comment, DON'T MERGE)
#259
ares201005
closed
1 year ago
0
Minor Cray compiler bug fixes
#258
mewall
closed
1 year ago
3
Remove STRINGIFY_END marco which is not compatible with the cray comp…
#257
ares201005
closed
1 year ago
0
PR #251 breaks Cray compiler build
#256
mewall
closed
1 year ago
1
Update graphsolver benchmark
#255
ares201005
closed
1 year ago
0
Calling qmd-progress from C code
#254
jeanlucf22
closed
11 months ago
9
Add option of repeating loops in dmconstruction
#253
jeanlucf22
closed
1 year ago
0
Clean up build with BML prefix
#252
jeanlucf22
closed
1 year ago
0
Print progress and bml version numbers
#251
ares201005
closed
1 year ago
0
Setting CMAKE_PREFIX_PATH
#250
jeanlucf22
opened
1 year ago
3
Repeat calls in dmconstruction to ensure reliable timings
#249
jeanlucf22
closed
1 year ago
0
Add badge for Docker image
#248
nicolasbock
closed
1 year ago
0
Switch `latest` Docker image to Focal
#247
nicolasbock
closed
1 year ago
0
Upgrade docker login action
#246
nicolasbock
closed
1 year ago
0
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