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Feature enhancements for v0.3.0 and v0.4.0 #1

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9 of 10 tasks
marcelmbn opened this issue Aug 15, 2024 · 1 comment
Closed
9 of 10 tasks

Feature enhancements for v0.3.0 and v0.4.0 #1

marcelmbn opened this issue Aug 15, 2024 · 1 comment
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@marcelmbn
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enhancement New feature or request
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v0.3.0

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marcelmbn commented Aug 15, 2024 •
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Features to be implemented

  • Required and forbidden atoms in automatic generation of atom list
  • More sophisticated atom list generation (agnostic to number of atoms)
  • More sophisticated coordinate generation
  • ORCA interface via QMMethod Class
  • Final r2SCAN-3c single-point calculation
  • Mixed engines for optimization and singlepoints (final orca r2SCAN-3c optimization after xtb processing within the try-and-error part)
  • Generate list of molecules (pre-define number of requested molecules)
  • Further divide configurations mindlessgen.toml into generation-, processing-, and post-processing-related tasks
  • Get specific paths to QMMethod binaries from mindlessgen.toml
  • Iterative fragment detection and optimization
@marcelmbn marcelmbn added the enhancement New feature or request label Aug 15, 2024
@marcelmbn marcelmbn added this to the v0.3.0 milestone Aug 15, 2024
@marcelmbn marcelmbn self-assigned this Aug 15, 2024
@marcelmbn marcelmbn mentioned this issue Aug 20, 2024
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Shifted coordinate generation to new issue: #7

jonathan-schoeps added a commit that referenced this issue Oct 8, 2024
@jonathan-schoeps
Merge pull request #1 from marcelmbn/dev/revised_contract_coordinates
4300fff 
Suggest changes to `dev/contract_coordinates` to make code more consist…
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enhancement New feature or request
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