Describe the Testing Issue
When using abacustest to convert an abacus input file to a qe input file, there are some parameters that are not converted:
1、dft_functional→input_dft;
2、nx → nr1
ny → nr2
nz → nr3
3、abacustest does not recognize the parameter: latname
can not convert to qe input file
4、abacustest does not recognize the parameter:smearing_method=fd
It is missing when converting to a qe input file:
occupations = smearing
smearing = fd
degauss = 0.002
5、fixed_axes → cell_dofree
stress_thr → press_conv_thr
6、When performing structural optimization, when converting to a qe input file, the structure information of whether the point is fixed or not is fixed to a certain atom will be ignored
7、abacustest does not recognize MD calculation settings
8、abacustest does not recognize Monkhorst-Pack
Additional Context
No response
Task list for Issue attackers (only for developers)
Describe the Testing Issue
When using abacustest to convert an abacus input file to a qe input file, there are some parameters that are not converted:
1、dft_functional→input_dft;
2、nx → nr1
ny → nr2
nz → nr3
3、abacustest does not recognize the parameter: latname
can not convert to qe input file
4、abacustest does not recognize the parameter:smearing_method=fd
It is missing when converting to a qe input file:
occupations = smearing
smearing = fd
degauss = 0.002
5、fixed_axes → cell_dofree
stress_thr → press_conv_thr
6、When performing structural optimization, when converting to a qe input file, the structure information of whether the point is fixed or not is fixed to a certain atom will be ignored
7、abacustest does not recognize MD calculation settings
8、abacustest does not recognize Monkhorst-Pack
Additional Context
No response
Task list for Issue attackers (only for developers)