Add ABACUS/lcao deepks interface to dpgen init and run. #705
Conversation
Codecov Report
@@ Coverage Diff @@
## devel #705 +/- ##
==========================================
- Coverage 34.05% 33.94% -0.12%
==========================================
Files 92 92
Lines 16377 16541 +164
==========================================
+ Hits 5578 5615 +37
- Misses 10799 10926 +127
Continue to review full report at Codecov.
|
|
please update the requirement for |
add dpdata==0.2.6 to requirements.
Thank you for the update! I have added the requirement for dpdata and the checks have passed. |
|
Please also update the requirement in the setup.py, thank you Line 20 in 37df129 |
update dpdata to 0.2.6
setup.py has already been updated. |
README.md
Outdated
| | *fp_style == ABACUS* | ||
| | **user_fp_params** | Dict | |Parameters for ABACUS INPUT. find detail [Here](https://github.com/deepmodeling/abacus-develop/blob/develop/doc/input-main.md#out-descriptor). If `deepks_model` is set, the model file should be in the pseudopotential directory. | ||
| | **fp_orb_files** | List | |List of atomic orbital files. The files should be in pseudopotential directory. | ||
| | **fp_dpks_descriptor** | String | |DeepKS descriptor file name. The file should be in pseudopotential directory. |
There was a problem hiding this comment.
Yes! Thank you for pointing out the problem.
| "machine":{ | ||
| "machine_type": "slurm", | ||
| "host_name": "localhost", | ||
| "port": 22, |
There was a problem hiding this comment.
Could you please update examples compatible with the new version of dpdispatcher ? Search "new dpdispatcher update note" in the manual https://github.com/deepmodeling/dpgen#set-up-machine
There was a problem hiding this comment.
Maybe I should remove the machine.json here and the same file in ABACUS-pw? The machine json file has no difference with the vasp example except for the "fp" command.
There was a problem hiding this comment.
I have updated the file according to the https://github.com/deepmodeling/dpgen#set-up-machine. You could remove the machine.json as well. I think this example file is not that necessary.
The tests/data/test_coll_abacus.py test is also changed according to ABACUS 2.2.0 MD output format. Because of this, the test cannot pass now. It could pass when dpdata supports ABACUS 2.2.0 MD format.