fix double cell bug and no virial information case#118

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amcadmus merged 1 commit into

deepmodeling:develfrom

robinzyb:devel

Oct 24, 2020

robinzyb commented Oct 24, 2020

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fix the double cell information read from duplicated header case in cp2k.
virial information of cp2k is not necessary thus, add the condition for check virial in system.py
small example of how to use cp2k parser is also placed in ./test/cp2k/test.py


          fix double cell bug and no virial information

7c5b719

amcadmus merged commit 099917d into deepmodeling:devel

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