mzjb/DeepH-pack

Issues

• propagate() got an unexpected keyword argument 'distance'

  #82 opened 2 months ago by Dengsongquanch
  3

• error: cuda out of memory. when training a YIG model

  #79 opened 4 months ago by Lonya0
  1

• Error encountered during the inference step

  #81 opened 2 months ago by nukenadal
  2

• when is the code of the deepH-2 coming out

  #70 opened 8 months ago by xiaowangfeng
  2

• ArrayMemoryError: Unable to allocate 6.03 TiB for an array with shape (910224, 910224) and data type float64

  #77 opened 6 months ago by sgyang345
  0

• "IndexError: index out of range in self " while training

  #76 opened 7 months ago by knight-fjy
  2

• requirement for training on GPU

  #75 opened 7 months ago by thedemogorgeous
  0

• Interfacing with Abacus: assert "atom" in f.readline()

  #72 opened 8 months ago by Ed4everU
  0

• how to plot the result of the dft

  #69 opened 9 months ago by xiaowangfeng
  0

• I get a problem with loss=0 in 3_train progess

  #67 opened 9 months ago by poetry236428
  3

• I have a problem when i inference hamiton

  #65 opened 9 months ago by zhanghongfei12
  9

• why i trained 100 data ,the train loss is 0

  #68 opened 9 months ago by xiaowangfeng
  0

• how much time do we need in 1_DFT_calculation

  #64 opened 9 months ago by xiaowangfeng
  1

• how to get fermi energy

  #66 opened 9 months ago by zhanghongfei12
  1

• failure when i run the process

  #63 opened 9 months ago by xiaowangfeng
  5

• how to run the code in windows system

  #62 opened 9 months ago by xiaowangfeng
  1

• In the Inference step,,when calculating band structure, how do we get fermi level from DeepH?

  #20 opened a year ago by peiyuan-NTU
  10

• Questions about "magnetism"

  #17 opened a year ago by yifei-zx
  6

• whether DeepH support parallel computing (for example using mpirun)

  #27 opened a year ago by JTaozhang
  4

• deeph-inference --config inference.ini error for ABACUS3.0.0

  #57 opened a year ago by sgyang345
  1

• How to restart training model

  #60 opened a year ago by fangrh
  2

• failure while preprocess in demo-abacus

  #56 opened a year ago by yixiuzju
  6

• error while preprocess in demo-abacus

  #54 opened a year ago by yixiuzju
  2

• question about step4_overlap

  #48 opened 2 years ago by wangchengDon
  1

• question on the train paramter

  #35 opened 2 years ago by JTaozhang
  2

• a user warning during inference step

  #38 opened 2 years ago by JTaozhang
  3

• an Assertion error in step 3 get_pred_Hamiltonian of Inference part

  #41 opened 2 years ago by JTaozhang
  4

• error while 1.parse_Overlap in interfere part

  #42 opened 2 years ago by wangchengDon
  8

• question about van der Waals heterojunctions

  #40 opened 2 years ago by yifei-zx
  1

• It can cause band structure instability when using ABACUS' high LCAO base orbitals.

  #37 opened 2 years ago by sgyang345
  2

• Failed to preprocess

  #36 opened 2 years ago by wangchengDon
  9

• Error while preprocessing in TBB

  #34 opened 2 years ago by wangchengDon
  2

• How to prepare other training dataset

  #22 opened 2 years ago by qingmo-nscc-gz
  3

• Merge DeepH-E3 and xDeepH into the current repository

  #33 opened 2 years ago by mzjb
  0

• demo_abacus with ABACUS 3.1

  #32 opened 2 years ago by NanomagLab
  5

• OutOfMemoryError

  #25 opened 2 years ago by newplay
  9

• In train.ini , what means about 'orbital basis number' in basic <orbital>?

  #21 opened 2 years ago by Lintzuching
  10

• Necessary files could not be found in OLP_dir

  #30 opened 2 years ago by yifei-zx
  2

• Inference 5.sparse_calc error in julia

  #31 opened 2 years ago by NanomagLab
  3

• demo with ABACUS v3.1

  #29 opened 2 years ago by NanomagLab
  2

• in to raise ValueError(f"Invalid format: `{str(fmt)}`")

  #26 opened 2 years ago by JTaozhang
  1

• The problem during the inference stage

  #24 opened 2 years ago by newplay
  2

• How to prepare other training dataset

  #23 opened 2 years ago by qingmo-nscc-gz
  0

• Process killed when inferencing MATBG

  #19 opened 2 years ago by peiyuan-NTU
  5

• LoadError when predicting Hamiltonian

  #18 opened 2 years ago by peiyuan-NTU
  2

• Upgrade to new version of pyG and pytorch

  #9 opened 2 years ago by Fadelis98
  2

• Error while training TBG_dataset

  #14 opened 2 years ago by chouyoudou
  2

• How to calculate the eigenvalues of different k points in parallel in the inference step?

  #12 opened 2 years ago by choi-geunseok
  2

• preprocess assert error SpinP_switch >> 2 == 3

  #8 opened 2 years ago by qingmo-nscc-gz
  1

• How to reproduce the performance test on monolayer MoS2

  #5 opened 2 years ago by qingmo-nscc-gz
  1