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Add support for counter-poise calculations#116

Merged
awvwgk merged 8 commits intodftd3:mainfrom
awvwgk:gcp-impl
Nov 30, 2024
Merged

Add support for counter-poise calculations#116
awvwgk merged 8 commits intodftd3:mainfrom
awvwgk:gcp-impl

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@awvwgk awvwgk commented Nov 6, 2024

  • verify results with mctc-gcp program
  • add C API and API documentation
  • compute virial in all routines
  • check periodic boundary condition support
  • cleanup gcp code

Closes #120

@awvwgk awvwgk added the enhancement New feature or request label Nov 6, 2024
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codecov bot commented Nov 6, 2024

Codecov Report

Attention: Patch coverage is 69.93218% with 399 lines in your changes missing coverage. Please review.

Project coverage is 54.42%. Comparing base (3a50cbd) to head (f746450).
Report is 35 commits behind head on main.

Files with missing lines Patch % Lines
src/dftd3/gcp.f90 85.38% 67 Missing and 35 partials ⚠️
app/driver.f90 1.17% 80 Missing and 4 partials ⚠️
src/dftd3/gcp/param.f90 77.77% 30 Missing and 54 partials ⚠️
app/cli.f90 0.00% 73 Missing and 1 partial ⚠️
src/dftd3/output.f90 0.00% 36 Missing ⚠️
src/dftd3/api.f90 66.07% 3 Missing and 16 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #116      +/-   ##
==========================================
+ Coverage   48.63%   54.42%   +5.78%     
==========================================
  Files          34       27       -7     
  Lines        3707     4171     +464     
  Branches     1518     1644     +126     
==========================================
+ Hits         1803     2270     +467     
- Misses       1207     1215       +8     
+ Partials      697      686      -11     

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@awvwgk awvwgk force-pushed the gcp-impl branch 2 times, most recently from 665d21e to fb5f336 Compare November 28, 2024 21:46
@awvwgk awvwgk merged commit 3890394 into dftd3:main Nov 30, 2024
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Support for geometric counter poise correction

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