Questions about the use of DeePKS

[yycx1111]

Details

I have installed deepks and abacus on my local machine. I met some problems with package and function versions in the case of running a single water molecule in deepks. Here are a few of my questions, since I didn't get feedback for asking questions in the deepks community. I ask the same questions in abacus.

1. What version of pyscf is compatible with deepks? What can be done about the following problems? /deepks-kit/examples/water_single/iter/iter.init/00.scf/task.trn.00/err: Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 6, in from pyscf import gto, lib ModuleNotFoundError: No module named 'pyscf' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 6, in from pyscf import gto, lib ModuleNotFoundError: No module named 'pyscf' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 6, in from pyscf import gto, lib ModuleNotFoundError: No module named 'pyscf' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 6, in from pyscf import gto, lib ModuleNotFoundError: No module named 'pyscf' systems/group.00 failed! error: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 268, in cli() File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/main.py", line 174, in scf_cli main(argdict) File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 236, in main meta, result = solve_mol(mol, model, fields, labels, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 52, in solve_mol cf.kernel() File "", line 2, in kernel File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 2000, in scf kernel(self, self.conv_tol, self.conv_tol_grad, File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 175, in kernel fock = mf.get_fock(h1e, s1e, vhf, dm, cycle, mf_diis, fock_last=fock_last) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last' systems/group.00 failed! error: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 268, in cli() File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/main.py", line 174, in scf_cli main(argdict) File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 236, in main meta, result = solve_mol(mol, model, fields, labels, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 52, in solve_mol cf.kernel() File "", line 2, in kernel File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 2000, in scf kernel(self, self.conv_tol, self.conv_tol_grad, File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 175, in kernel fock = mf.get_fock(h1e, s1e, vhf, dm, cycle, mf_diis, fock_last=fock_last) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last' systems/group.00 failed! error: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last' Traceback (most recent call last): File "", line 198, in _run_module_as_main File "", line 88, in _run_code File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 268, in cli() File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/main.py", line 174, in scf_cli main(**argdict) File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 236, in main meta, result = solve_mol(mol, model, fields, labels, ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/deepks/scf/run.py", line 52, in solve_mol cf.kernel() File "", line 2, in kernel File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 2000, in scf kernel(self, self.conv_tol, self.conv_tol_grad, File "/home/ps/miniconda3/envs/deepks/lib/python3.12/site-packages/pyscf/scf/hf.py", line 175, in kernel fock = mf.get_fock(h1e, s1e, vhf, dm, cycle, mf_diis, fock_last=fock_last) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ TypeError: PenaltyMixin.get_fock() got an unexpected keyword argument 'fock_last'

2. Is deepks still being updated? Cause I've encountered some problems that suggest that the function or package used is old and may no longer work.

3. Is there a container image with deepks readily available on the Bohrium platform?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• [x] Yes, I have read the FAQ part on online manual.

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[QuantumMisaka]

@WHUweiqingzhou Any comments? I do think a hands-on tutorial for deepks-abacus installation along with deepks notebook is needed

[WHUweiqingzhou]

@WHUweiqingzhou Any comments? I do think a hands-on tutorial for deepks-abacus installation along with deepks notebook is needed

Second it. We will consider this.