support no pbc calculation

[wanghan-iapcm]

This PR introduces the changes:

• support the remove_pbc option in the FileConfGenerator (input confs for exploreation)
• support removing the pbc from the selected configurations. (output confs from exploration for fp calculations)
• supply training input template rather than writing it in the dpgen input script.
• fix bugs in gaussian support (args claim does not match interface)

[codecov-commenter]

Codecov Report

Base: 81.14% // Head: 81.05% // Decreases project coverage by -0.08% ⚠️

Coverage data is based on head (196a5f0) compared to base (c4acd0b).
Patch coverage: 62.50% of modified lines in pull request are covered.

Additional details and impacted files

@@            Coverage Diff             @@
##           master     #104      +/-   ##
==========================================
- Coverage   81.14%   81.05%   -0.09%     
==========================================
  Files          69       69              
  Lines        2874     2887      +13     
==========================================
+ Hits         2332     2340       +8     
- Misses        542      547       +5     

Impacted Files	Coverage Δ
dpgen2/entrypoint/submit.py	16.75% <0.00%> (-0.36%)	⬇️
dpgen2/conf/file_conf.py	97.29% <83.33%> (-2.71%)	⬇️
dpgen2/entrypoint/args.py	90.51% <100.00%> (+0.08%)	⬆️
dpgen2/exploration/selector/conf_selector_frame.py	100.00% <100.00%> (ø)
dpgen2/fp/gaussian.py	93.33% <100.00%> (+0.15%)	⬆️

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[njzjz]

Approve, but I don't quite understand here why not run a nopbc MD simulation directly.

[wanghan-iapcm]

Approve, but I don't quite understand here why not run a nopbc MD simulation directly.

The MD simulation is nonpbc, the input file is provided as a template, so we do not explicitly set non-pbc in lammps MD input.