Merge recent development on devel into master#216

Merged

wanghan-iapcm merged 24 commits into

deepmodeling:masterfrom

amcadmus:master

Nov 14, 2021

Commits on Jul 6, 2021

Merge pull request #169 from deepmodeling/master
amcadmus
authored

Commits on Jul 9, 2021

Commits on Jul 13, 2021

Commits on Jul 15, 2021

Commits on Jul 26, 2021

catch rdkit ModuleNotFoundError (#176)
njzjz
authored

Commits on Aug 4, 2021

Support of all lammps dump coordinate style (#179)
xfanak
authored

Commits on Aug 9, 2021

if cp2k output is not converged, return the sys len = 0 (#184)
robinzyb
authored

Commits on Aug 19, 2021

fix a bug in AmberMDFormat (#186)
njzjz
authored

Commits on Aug 25, 2021

Bug fix of bond_order_system dump to sdf file (#188)

Ericwang6
and
njzjz
authored

Commits on Aug 26, 2021

Commits on Aug 31, 2021

add MultiSystem for ASE traj(or any other format can be read by ASE) (#190)
bigd4
authored

Commits on Sep 12, 2021

`Amber/sqm` and `Gromacs/gro` Enhancement (#198)

Ericwang6
and
njzjz
authored

Commits on Sep 14, 2021

use `np.testing.assert_almost_equal` to compare numpy arrays (#201)
njzjz
authored

Commits on Oct 4, 2021

Add unit.py to manage unit conversions (#202)
Ericwang6
authored

Commits on Oct 10, 2021

add deepmd/hdf5 format (#203)
njzjz
authored

Commits on Oct 15, 2021

fix support for deepmd-kit 2.0.2 (#207)
njzjz
authored

Commits on Oct 18, 2021

Commits on Oct 26, 2021

Update README.md (#209)
JingchaoZhang
authored

Commits on Nov 13, 2021

Fix bug in abacus MD support (#214)
Liu-RX
authored