deepmodeling dpgen issues

deepmodeling / dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

https://docs.deepmodeling.com/projects/dpgen/

GNU Lesser General Public License v3.0

298 stars 173 forks source link

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[pre-commit.ci] pre-commit autoupdate

#1647 pre-commit-ci[bot] closed 2 days ago
1
I am using dpgen to train an ensemble of 4 models with 3,000,000 steps, but the hpc cluster queue only gives me time for 2 days how can I restart the training from the last step 1,000,000

#1645 marcog2020460 opened 5 days ago
1
fix: compare pwscf energy by relative error

#1643 wanghan-iapcm closed 1 week ago
2
[pre-commit.ci] pre-commit autoupdate

#1642 pre-commit-ci[bot] closed 1 week ago
1
Change default deepmd_version and make the screen output complete

#1641 scott-5 closed 6 days ago
2
The default version settings are inconsistent with what is described in the doc

#1640 scott-5 closed 3 days ago
0
[BUG] Unable to calculate relative force deviation.

#1639 xiaohe-njust opened 2 weeks ago
1
[pre-commit.ci] pre-commit autoupdate

#1638 pre-commit-ci[bot] closed 2 weeks ago
1
docs: update DeepModeling URLs

#1637 njzjz-bot closed 3 weeks ago
1
fix: UT bug exposed by upgraded dpdata

#1636 wanghan-iapcm closed 3 weeks ago
4
[pre-commit.ci] pre-commit autoupdate

#1635 pre-commit-ci[bot] closed 3 weeks ago
1
[BUG] After dpgen is installed, "dpgen-h" indicates an error in the pyamtgen path

#1634 YXT996 opened 3 weeks ago
1
[pre-commit.ci] pre-commit autoupdate

#1631 pre-commit-ci[bot] closed 1 month ago
1
Fail to generate initial structures.

#1630 tianshuliu86 opened 1 month ago
1
solve Path error on Windows

#1627 thangckt closed 1 month ago
2
[feature suggest] allow comments in json

#1626 thangckt closed 1 month ago
6
[pre-commit.ci] pre-commit autoupdate

#1625 pre-commit-ci[bot] closed 1 month ago
2
The single-point energy calculations failed during the iteration process.

#1623 duousername1 closed 1 month ago
8
[pre-commit.ci] pre-commit autoupdate

#1622 pre-commit-ci[bot] closed 1 month ago
2
[pre-commit.ci] pre-commit autoupdate

#1616 pre-commit-ci[bot] closed 1 month ago
2
docs(deps): pin `sphinx_rtd_theme` to `>=0.6`

#1615 njzjz closed 1 month ago
2
ci: test against numpy v2

#1614 njzjz closed 1 month ago
2
[pre-commit.ci] pre-commit autoupdate

#1612 pre-commit-ci[bot] closed 1 month ago
2
how does init_surf link the lattice parameters obtained from `init_bulk`

#1611 wangsl613 opened 2 months ago
1
fix: support `shuffle_poscar` for other formats

#1610 njzjz closed 2 months ago
3
When running dpgen, how can I add fparam after pair_style if I provide the lammps input file myself?

#1608 lhyand opened 2 months ago
3
[pre-commit.ci] pre-commit autoupdate

#1604 pre-commit-ci[bot] closed 2 months ago
1
DPGEN encountered the following issue while exploring the potential function of the PtNiMoO system.

#1605 wangsl613 opened 2 months ago
2
[BUG] 同样的文件，在AMD9654+4090上训练报错，在intel8383C+4090上能正常提交

#1602 lue611 closed 2 months ago
1
[pre-commit.ci] pre-commit autoupdate

#1598 pre-commit-ci[bot] closed 2 months ago
1
chore: ban module-level import of pymatgen

#1597 njzjz closed 2 months ago
2
fix: fix PyTorch model extension in simplify

#1596 njzjz closed 2 months ago
3
IndexError: list index out of range

#1595 xwxwshi opened 2 months ago
1
docs: pin sphinx-argparse to < 0.5.0

#1591 njzjz-bot closed 2 months ago
2
[pre-commit.ci] pre-commit autoupdate

#1589 pre-commit-ci[bot] closed 2 months ago
1
fix: uninitialized return values

#1588 wanghan-iapcm closed 2 months ago
2
fix: fix UnboundLocalError in `_select_by_model_devi_standard`

#1587 njzjz closed 2 months ago
2
Error about run.py with dpgen,UnboundLocalError: local variable 'fp_rest_accurate' referenced before assignment

#1586 DQM520 closed 2 months ago
0
fix: fix checkpoint filename for the PyTorch backend

#1585 njzjz closed 2 months ago
2
fix: skip setting seed when descriptor/fitting_net doesn't exist

#1584 njzjz closed 2 months ago
2
fix: fix `dtype` of `keywords_high_multiplicity`

#1582 njzjz closed 2 months ago
2
ZBL CNtable.txt could not be found

#1583 MingjieWen opened 2 months ago
7
fix: fix typo in run_train

#1581 njzjz closed 2 months ago
2
style: enable B905 to prevent issues with zip

#1580 njzjz opened 2 months ago
3
[pre-commit.ci] pre-commit autoupdate

#1579 pre-commit-ci[bot] closed 2 months ago
1
fix: remove ref-names from .git_archival.txt

#1578 njzjz-bot closed 2 months ago
2
chore: add the `mlp_engine` option

#1576 njzjz closed 3 months ago
2
[pre-commit.ci] pre-commit autoupdate

#1574 pre-commit-ci[bot] closed 3 months ago
1
[BUG] not support formats otherwise POSCAR when using shuffle_poscar

#1570 cherushui closed 2 months ago
0
[pre-commit.ci] pre-commit autoupdate

#1569 pre-commit-ci[bot] closed 3 months ago
3