Merge devel into master#163
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Fix the bug in PWmat-MOVEMENT converter
add unittest to cp2k restart
adding cp2k/restart_aimd_ouput
Add support for reading and dumping multi-frames for gro file & add dump system to gaussian input file
method os.mknod is not supported for MacOS and Windows.
Fix TITEL bugs when reading VASP6's OUTCAR
Remove os.mknod in deepmd/{raw.py,comp.py}
* add some useful functions: pick_atom_idx, correction * pick_atom_idx for MultiSystems * fix bugs * move all constants to one file * load amber energy from mdout file if mden file does not exist * add remove_atom_names function; bugfix * add nopbc.setter * use_element_symbols for amber * pick_by_amber_mask * fix bugs * make constants more accurate * fix tests * fix bug * System from amber * Revert "fix tests" This reverts commit 9f65fac. * Revert "make constants more accurate" This reverts commit 43947eb. * Revert "move all constants to one file" This reverts commit 5a85a78. * add tests and fix bugs * add extras_require * split unittests Co-authored-by: Han Wang <amcadmus@gmail.com>
support parse large forces in Gaussian
) * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * add BondOrderSystem * Update BondOrderSystem * solve oveall dependency on rdkit * Add dpdata/rdkit package * Add information on functions * Spelling correction * Add bond order assignment * Add test cases for bond order assignment * Add support for AmberTools sqm/out * Add bond order assignment * Add support for AmberTools sqm/out * Creat __init__.py * Add rdkit & openbabel environment * Update README.md * Update test.yml * Remove non user-friendly warnings * Update dpdata/rdkit/sanitize.py Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu> * Use obabel python interface Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
…crystal unit atomic positions read in. (deepmodeling#154) * added unittest for qe/pw/scf's crystal unit atomic positions read in. * Add files via upload * fixed problem in system.py. * deleted .DS_Store files. Co-authored-by: LiuRenxi <LiuRenxi@MacBook-Air.local>
* support DP 2.x inference which has a breaking change in the inference interface * update another place where deepmd is imported
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #163 +/- ##
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- Coverage 84.36% 79.48% -4.88%
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Files 28 34 +6
Lines 3326 4363 +1037
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+ Hits 2806 3468 +662
- Misses 520 895 +375 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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