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MALBECC
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Linear implementation of DFT calculations (CPU and GPU)
GNU General Public License v2.0
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Open lr
#368
gonzalodm
opened
1 year ago
0
Refactoring es
#367
gonzalodm
closed
1 year ago
2
Reformat python to match black standard
#366
manuelF
closed
1 year ago
1
Clang-format all files (.cpp, .h, .cu)
#365
manuelF
closed
1 year ago
5
Add a Github action to run a code linter
#364
manuelF
closed
2 years ago
0
Add a Github "build all" and "build and test" actions to replace Travis
#363
manuelF
closed
2 years ago
3
Develop
#362
facundotarasi
closed
3 years ago
0
CUDA-related code fixes
#361
fedepedron
closed
3 years ago
0
Properties module
#360
fedepedron
closed
3 years ago
0
How to use the code and analyze the UV/VIS spectrum ?
#359
c00jsw00
opened
3 years ago
1
Mixed CDFT
#358
fedepedron
closed
3 years ago
0
Idempotency Purification
#357
fedepedron
closed
3 years ago
0
Second lr
#356
gonzalodm
closed
4 years ago
1
Corrections and improvements of TBDFT and DOS subs
#355
charlyqchm
closed
4 years ago
0
TD orbital occupation
#354
fedepedron
closed
4 years ago
0
Updated tests to python3
#353
fedepedron
closed
4 years ago
0
Small fix in densdif.py
#352
fedepedron
closed
4 years ago
0
Potential bugfix for libint.
#351
fedepedron
closed
4 years ago
0
Charge-dependent Lennard-Jones
#350
fedepedron
closed
4 years ago
0
TD with extern functional and Excited State
#349
gonzalodm
closed
4 years ago
0
Changed energy breakdown in output.
#348
fedepedron
closed
4 years ago
0
Bugfixes and warnings
#347
fedepedron
closed
4 years ago
0
New AMBER interface
#346
fedepedron
closed
4 years ago
0
CEED implementation
#345
charlyqchm
closed
4 years ago
2
Features in Linear Response
#344
gonzalodm
closed
4 years ago
0
New Interface with Hyb
#343
gonzalodm
closed
4 years ago
0
Length of file names
#342
gonzalodm
opened
4 years ago
0
completed list of masses
#341
Nick-Chaos
closed
4 years ago
1
Bugfix Exact and basis
#340
gonzalodm
closed
4 years ago
3
New interface with Hybrid
#339
gonzalodm
closed
4 years ago
4
Extern functionals
#338
gonzalodm
closed
4 years ago
2
Test!!
#337
Nick-Chaos
opened
4 years ago
0
TSH calculations
#336
gonzalodm
closed
4 years ago
2
Add reading and writing 4 center integrals in memory
#335
gonzalodm
closed
4 years ago
0
Setting precision
#334
fedepedron
opened
4 years ago
0
Final cleanup
#333
fedepedron
closed
4 years ago
6
Second Cleanup
#332
fedepedron
closed
4 years ago
0
delete unnecessary prints and free memory
#331
gonzalodm
closed
4 years ago
2
rho quadrature + constant module + precision module
#330
Nick-Chaos
closed
4 years ago
4
First cleanup.
#329
fedepedron
closed
4 years ago
1
Cleanup to-do list.
#328
fedepedron
opened
4 years ago
1
RC -> master
#327
fedepedron
closed
4 years ago
0
Excited prop
#326
gonzalodm
closed
4 years ago
1
pbe0 works in TD
#325
gonzalodm
closed
4 years ago
1
ECP Forces DLC is now available Free of charge!!!!!
#324
Nick-Chaos
closed
4 years ago
3
New excited states
#323
gonzalodm
closed
4 years ago
4
Small fix for tests.
#322
fedepedron
closed
4 years ago
0
New libxc
#321
gonzalodm
closed
4 years ago
0
Minor improvements: CDFT, TB and G2G
#320
fedepedron
closed
4 years ago
0
Pbe0
#319
gonzalodm
closed
4 years ago
1
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