Merge devel into master#272
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Merge master into devel
* skip UTs when we do not have parmed, ase, pymatgen * fix bug of ase fmt * Update tests/test_amber_md.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Update tests/test_pymatgen_molecule.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Update tests/test_ase_traj.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
* skip UTs when we do not have parmed, ase, pymatgen * fix bug of ase fmt * fix bug of duplicated atom names in vasp output * handle duplicated atom names in poscar * add missing test poscar file * fixed bug in UT * uniq_atom_name -> uniq_atom_names Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
* fix the vasp 6.3 outcar with ML forces * Update dpdata/vasp/outcar.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn> Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com> Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
We've found float32 is not enough for some systems. This is a breaking change. One who wants to continue to use float32 must explicitly assign precision. Co-authored-by: Han Wang <amcadmus@gmail.com>
Now dpdata requires cells even in nopbc data.
* add cli * fix tests * fix the typo in doc * fix tests
* fix sqm/out forces the output forces are actually gradients * change float32 to float64
…cf (deepmodeling#270) * adapt dpgen interface to ABACUS 2.2.0, fixed issue#268 about qe/pw/scf * Add files via upload add running_md.log file * removed deprecated code for old ABACUS MD output Co-authored-by: LiuRenxi <liurenxi@LiuRenxideMacBook-Pro.local>
* generate formats table in doc Also fixes some typos * bugfix
The latter will not catch `KeyboardInterrupt` and `SystemExit`. See https://stackoverflow.com/a/18982726/9567349.
njzjz
approved these changes
Apr 20, 2022
Codecov Report
@@ Coverage Diff @@
## master #272 +/- ##
==========================================
- Coverage 82.00% 81.48% -0.52%
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Files 59 61 +2
Lines 5124 5143 +19
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- Hits 4202 4191 -11
- Misses 922 952 +30
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