Small changes and bug fixes to solvation free energy approach

[MTLehner]

Description

• Adaptation to release3
• Changes to Forcefield handling
• Changes to Submission system handling
• Simplifying init
• cleanUP

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 63a6a545b83a2fe5d7e2dbe8956460bc0f377c24 into 9fb302df188205e2329693d5f698643edcddcec6 - view on LGTM.com

fixed alerts:

• 1 for Wrong number of arguments in a call

[lgtm-com[bot]]

This pull request fixes 1 alert when merging 83356e9a8ddf807b5cf68e91d92b325b28a2cc75 into 9fb302df188205e2329693d5f698643edcddcec6 - view on LGTM.com

fixed alerts:

• 1 for Wrong number of arguments in a call

[codecov[bot]]

Codecov Report

Merging #244 (ce5d5ed) into release3 (9fb302d) will decrease coverage by 0.16%. The diff coverage is 50.00%.

@@             Coverage Diff              @@
##           release3     #244      +/-   ##
============================================
- Coverage     54.99%   54.83%   -0.17%     
============================================
  Files            92       92              
  Lines         14102    14082      -20     
============================================
- Hits           7756     7722      -34     
- Misses         6346     6360      +14     

Flag	Coverage Δ
unittests	54.83% <50.00%> (-0.17%)	:arrow_down:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files	Coverage Δ
...n_free_energy_calculation/solvation_free_energy.py	50.59% <50.00%> (-3.93%)	:arrow_down:
pygromos/files/forcefield/openff/openff.py	90.10% <0.00%> (-2.94%)	:arrow_down:
pygromos/files/blocks/imd_blocks.py	76.29% <0.00%> (-0.57%)	:arrow_down:
pygromos/files/gromos_system/gromos_system.py	68.67% <0.00%> (+0.41%)	:arrow_up:

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[lgtm-com[bot]]

This pull request fixes 1 alert when merging ce5d5edd20cb14569fd545973cd9f1cdd9835034 into 9fb302df188205e2329693d5f698643edcddcec6 - view on LGTM.com

fixed alerts:

• 1 for Wrong number of arguments in a call