deepmodeling/deepks-kit issues and pull requests

#87 - Does deepks support slurm systems for ssh connections?

Issue - State: open - Opened by yycx1111 21 days ago

#87 - Does deepks support slurm systems for ssh connections?

Issue - State: open - Opened by yycx1111 21 days ago

#86 - Parameters for regulating hybridised generalised functions are not supported in the scf_abacus.yaml file

Issue - State: open - Opened by yycx1111 about 1 month ago

#86 - Parameters for regulating hybridised generalised functions are not supported in the scf_abacus.yaml file

Issue - State: open - Opened by yycx1111 about 1 month ago

#85 - Enable model training on Hamiltonian matrix, wavefunction coefficients and energy levels. Supporting for mixed training. Enable some output.

Pull Request - State: open - Opened by xuan112358 about 2 months ago

#85 - Enable model training on Hamiltonian matrix, wavefunction coefficients and energy levels. Supporting for mixed training. Enable some output.

Pull Request - State: open - Opened by xuan112358 about 2 months ago

#84 - Badgap label needs support odd-electron systems

Issue - State: open - Opened by Chentao168 about 2 months ago

#84 - Badgap label needs support odd-electron systems

Issue - State: open - Opened by Chentao168 about 2 months ago

#83 - The function of checking the format of the training dataset needs to be enhanced.

Issue - State: open - Opened by Chentao168 about 2 months ago

#83 - The function of checking the format of the training dataset needs to be enhanced.

Issue - State: open - Opened by Chentao168 about 2 months ago

#82 - Refactor and new function suggestions.

Issue - State: open - Opened by ErjieWu 3 months ago - 1 comment

#82 - Refactor and new function suggestions.

Issue - State: open - Opened by ErjieWu 3 months ago - 1 comment

#81 - problems of package and function versions in the case of running a single water molecule in deepks

Issue - State: closed - Opened by yycx1111 3 months ago - 4 comments

#81 - problems of package and function versions in the case of running a single water molecule in deepks

Issue - State: closed - Opened by yycx1111 3 months ago - 4 comments

#80 - How to install deepks offline？

Issue - State: open - Opened by yycx1111 4 months ago

#80 - How to install deepks offline？

Issue - State: open - Opened by yycx1111 4 months ago

#79 - Update generator_abacus.py's make_abacus_scf_input() to Support Simultaneous Training of Systems with Different Element Compositions

Pull Request - State: closed - Opened by JohnYan98 4 months ago

#79 - Update generator_abacus.py's make_abacus_scf_input() to Support Simultaneous Training of Systems with Different Element Compositions

Pull Request - State: closed - Opened by JohnYan98 4 months ago

#78 - Update generator_abacus.py's make_abacus_scf_stru() to Support Simultaneous Training of Systems with Different Element Compositions

Pull Request - State: closed - Opened by JohnYan98 5 months ago - 2 comments

#77 - Change the location to read in *.npy files calculated by ABACUS

Pull Request - State: closed - Opened by xuan112358 6 months ago

#77 - Change the location to read in *.npy files calculated by ABACUS

Pull Request - State: closed - Opened by xuan112358 6 months ago

#76 - Change the location to read in *.npy files

Issue - State: closed - Opened by xuan112358 6 months ago

#76 - Change the location to read in *.npy files

Issue - State: closed - Opened by xuan112358 6 months ago

#75 - fix: remove ref-names from .git_archival.txt

Pull Request - State: open - Opened by njzjz-bot 7 months ago

#75 - fix: remove ref-names from .git_archival.txt

Pull Request - State: open - Opened by njzjz-bot 7 months ago

#74 - How to get the atom.npy/energy.npy/force.npy for deepks training?

Issue - State: closed - Opened by yycx1111 9 months ago

#74 - How to get the atom.npy/energy.npy/force.npy for deepks training?

Issue - State: closed - Opened by yycx1111 9 months ago

#73 - Number of atoms in the deepks training system

Issue - State: closed - Opened by yycx1111 9 months ago

#73 - Number of atoms in the deepks training system

Issue - State: closed - Opened by yycx1111 9 months ago

#72 - feat(build): Add Git archives version files

Pull Request - State: closed - Opened by njzjz-bot 10 months ago - 2 comments

#72 - feat(build): Add Git archives version files

Pull Request - State: closed - Opened by njzjz-bot 10 months ago - 2 comments

#71 - CI: Setup Dependabot for GitHub Actions

Pull Request - State: closed - Opened by njzjz-bot 11 months ago

#71 - CI: Setup Dependabot for GitHub Actions

Pull Request - State: closed - Opened by njzjz-bot 11 months ago

#70 - Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates

Issue - State: open - Opened by Shangguanying992 11 months ago - 9 comments

#70 - Loss of Convergence in Iterative Loop (iter.00) Despite Initial Convergence Rates

Issue - State: open - Opened by Shangguanying992 11 months ago - 9 comments

#69 - Poor Convergence in AIMD Dataset Generation with VASP for Abacus Calculation

Issue - State: closed - Opened by Shangguanying992 11 months ago - 2 comments

#69 - Poor Convergence in AIMD Dataset Generation with VASP for Abacus Calculation

Issue - State: closed - Opened by Shangguanying992 11 months ago - 2 comments

#68 - RuntimeError: No system available during deepks model training.

Issue - State: open - Opened by Shangguanying992 about 1 year ago - 1 comment

#68 - RuntimeError: No system available during deepks model training.

Issue - State: open - Opened by Shangguanying992 about 1 year ago - 1 comment

#67 - Unable to Reshape Data Correctly - ValueError: cannot reshape array of size 28800 into shape (40000,8,18)

Issue - State: closed - Opened by Shangguanying992 about 1 year ago - 3 comments

#67 - Unable to Reshape Data Correctly - ValueError: cannot reshape array of size 28800 into shape (40000,8,18)

Issue - State: closed - Opened by Shangguanying992 about 1 year ago - 3 comments

#64 - RuntimeError: Job 69be6321-337e-4f5e-8a5e-04f8416aac72 failed for more than 3 times

Issue - State: closed - Opened by Shangguanying992 about 1 year ago - 1 comment

#64 - RuntimeError: Job 69be6321-337e-4f5e-8a5e-04f8416aac72 failed for more than 3 times

Issue - State: closed - Opened by Shangguanying992 about 1 year ago - 1 comment

#63 - update develop branch so that it is in sync with abacus branch

Pull Request - State: closed - Opened by y1xiaoc about 1 year ago

#62 - yaml version out of date

Issue - State: open - Opened by Yi-FanLi about 1 year ago - 1 comment

#62 - yaml version out of date

Issue - State: open - Opened by Yi-FanLi about 1 year ago - 1 comment

#61 - 问一下对于磁性材料的交换关联

Issue - State: closed - Opened by zc994646659 over 1 year ago - 2 comments

#61 - 问一下对于磁性材料的交换关联

Issue - State: closed - Opened by zc994646659 over 1 year ago - 2 comments

#60 - fix index in template_abacus.py

Pull Request - State: closed - Opened by wenfei-li almost 2 years ago

#60 - fix index in template_abacus.py

Pull Request - State: closed - Opened by wenfei-li almost 2 years ago

#59 - loaded atom.npy to each train/test group folder

Pull Request - State: closed - Opened by ouqi0711 almost 2 years ago

#59 - loaded atom.npy to each train/test group folder

Pull Request - State: closed - Opened by ouqi0711 almost 2 years ago

#58 - systems/group.00 failed! error: Unable to allocate 49.6 GiB for an array with shape (6663254520,) and data type float64

Issue - State: closed - Opened by xrik almost 2 years ago - 3 comments

#58 - systems/group.00 failed! error: Unable to allocate 49.6 GiB for an array with shape (6663254520,) and data type float64

Issue - State: closed - Opened by xrik almost 2 years ago - 3 comments

#57 - merge develop into master

Pull Request - State: closed - Opened by y1xiaoc almost 2 years ago

#57 - merge develop into master

Pull Request - State: closed - Opened by y1xiaoc almost 2 years ago

#56 - enables the use of coord.npy and type_raw for abacus-deepks

Pull Request - State: closed - Opened by ouqi0711 almost 2 years ago

#56 - enables the use of coord.npy and type_raw for abacus-deepks

Pull Request - State: closed - Opened by ouqi0711 almost 2 years ago

#55 - Support of LSF system for DeePKS built-in dispatcher

Issue - State: closed - Opened by scott-5 about 2 years ago - 2 comments

#55 - Support of LSF system for DeePKS built-in dispatcher

Issue - State: closed - Opened by scott-5 about 2 years ago - 2 comments

#54 - enables multi-k bands training

Pull Request - State: closed - Opened by ouqi0711 about 2 years ago

#54 - enables multi-k bands training

Pull Request - State: closed - Opened by ouqi0711 about 2 years ago

#53 - Update template_abacus.py to make abacus input keywords consistent with the default values

Pull Request - State: closed - Opened by ouqi0711 about 2 years ago

#53 - Update template_abacus.py to make abacus input keywords consistent with the default values

Pull Request - State: closed - Opened by ouqi0711 about 2 years ago

#51 - Projector basis and spherical harmonics

Issue - State: closed - Opened by nqhq-lou about 2 years ago

#51 - Projector basis and spherical harmonics

Issue - State: closed - Opened by nqhq-lou about 2 years ago

#49 - updated documentation and fixed element-fitting issue for abacus

Pull Request - State: closed - Opened by ouqi0711 about 2 years ago