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WIP:Pymaketop #239

Merged
merged 11 commits into from Mar 22, 2022
Merged

WIP:Pymaketop #239

merged 11 commits into from Mar 22, 2022

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MTLehner
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Description

  • restructuring forcefield class in pygromos and making a generic-ff class from which others inherit to remove code duplication and make the usage of ffs more clear.
  • adding a python version of make_top to the gromosff class to create topologies in python

Todos

a lot

@MTLehner MTLehner changed the base branch from main to release3 March 10, 2022 17:34
@MTLehner MTLehner self-assigned this Mar 10, 2022
@MTLehner MTLehner added this to In progress in Release 3 🎉 via automation Mar 10, 2022
@MTLehner MTLehner linked an issue Mar 10, 2022 that may be closed by this pull request
9 tasks
@lgtm-com
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lgtm-com bot commented Mar 10, 2022

This pull request introduces 33 alerts and fixes 104 when merging 7b758e2 into 3bb489f - view on LGTM.com

new alerts:

  • 14 for `__eq__` not overridden when adding attributes
  • 7 for Unused local variable
  • 4 for Modification of parameter with default
  • 2 for Variable defined multiple times
  • 2 for Wrong number of arguments in a call
  • 1 for Unnecessary pass
  • 1 for Suspicious unused loop iteration variable
  • 1 for Module is imported with 'import' and 'import from'
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 24 for Unused local variable
  • 21 for Unused import
  • 20 for Testing equality to None
  • 18 for Except block handles 'BaseException'
  • 9 for 'import *' may pollute namespace
  • 4 for Modification of parameter with default
  • 2 for `__eq__` not overridden when adding attributes
  • 2 for Unreachable code
  • 2 for Variable defined multiple times
  • 1 for Module is imported more than once
  • 1 for Suspicious unused loop iteration variable

@lgtm-com
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lgtm-com bot commented Mar 10, 2022

This pull request introduces 3 alerts when merging 7b758e2 into 7e3a9f4 - view on LGTM.com

new alerts:

  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

@lgtm-com
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lgtm-com bot commented Mar 16, 2022

This pull request introduces 3 alerts when merging dc2acad into 2453683 - view on LGTM.com

new alerts:

  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging a58de3f into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging 51c602e into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging a1c0d05 into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging 52af850 into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging cdb9e06 into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@lgtm-com
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lgtm-com bot commented Mar 18, 2022

This pull request introduces 5 alerts and fixes 1 when merging 842bcd1 into 2453683 - view on LGTM.com

new alerts:

  • 2 for Wrong name for an argument in a class instantiation
  • 1 for Unused local variable
  • 1 for Suspicious unused loop iteration variable
  • 1 for `__init__` method calls overridden method

fixed alerts:

  • 1 for Unused local variable

@MTLehner MTLehner changed the title Pymaketop WIP:Pymaketop Mar 18, 2022
@MTLehner MTLehner merged commit 842bcd1 into release3 Mar 22, 2022
Release 3 🎉 automation moved this from In progress to Done Mar 22, 2022
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