Devel#1
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try to build docs automatically by actions
Merge new features to master
support for pwmat
No way to pass parameter "md" in gaussian/log
fix the bug when the energy has shape ()
merge the development on the devel branch into master
fix bug of install gromacs
merge devel into master
Fix bug of append systems with different formula
Coordination number for RDF and PBC for water molecules.
new_energy
fix bug in cp2k coordnates units convert
migrate to github actions
remove useless py
do not support py3.5 anymore. unit test under py 3.7 and 3.8
merge recent development on devel to master
Merge into master on behalf of marian
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
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Merge from deepmodeling/devel