feat(algo/optim/lbfgsb): implement L-BFGS-B algorithm

[jnooree]

Checklist

• [x] Have you followed the guidelines for contributing?
• [x] Have you checked that there aren't other open pull requests for the same issue?
• [x] Have you linked the issue(s) you are working on?

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• [x] Does ./scripts/run_clang_tools.sh pass without any warnings?
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• [x] Does all tests (if new tests are added, including the new ones) pass?

If you added new feature(s), then also check the following:

• [x] Did you also add corresponding tests?

Linked Issues

Link the tracking issue(s) of this PR, with the auto-close keywords here:

• Closes #373.

---

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 86.52658% with 109 lines in your changes missing coverage. Please review.

Project coverage is 90.21%. Comparing base (10f008e) to head (74e0058). Report is 44 commits behind head on main.

Files with missing lines	Patch %	Lines
src/algo/optim.cpp	85.99%	92 Missing :warning:
include/nuri/algo/optim.h	87.69%	16 Missing :warning:
src/algo/guess.cpp	75.00%	1 Missing :warning:

Additional details and impacted files

[](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab) ```diff @@ Coverage Diff @@ ## main #374 +/- ## ========================================== - Coverage 90.55% 90.21% -0.34% ========================================== Files 37 39 +2 Lines 9145 9942 +797 ========================================== + Hits 8281 8969 +688 - Misses 864 973 +109 ``` | [Files with missing lines](https://app.codecov.io/gh/seoklab/nurikit/pull/374?dropdown=coverage&src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab) | Coverage Δ | | |---|---|---| | [include/nuri/core/geometry.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Fcore%2Fgeometry.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL2NvcmUvZ2VvbWV0cnkuaA==) | `100.00% <100.00%> (ø)` | | | [include/nuri/core/graph.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Fcore%2Fgraph.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL2NvcmUvZ3JhcGguaA==) | `95.03% <ø> (ø)` | | | [include/nuri/core/molecule.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Fcore%2Fmolecule.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL2NvcmUvbW9sZWN1bGUuaA==) | `84.73% <ø> (ø)` | | | [include/nuri/eigen\_config.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Feigen_config.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL2VpZ2VuX2NvbmZpZy5o) | `100.00% <100.00%> (ø)` | | | [include/nuri/utils.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Futils.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL3V0aWxzLmg=) | `97.75% <100.00%> (+0.02%)` | :arrow_up: | | [src/algo/guess.cpp](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=src%2Falgo%2Fguess.cpp&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-c3JjL2FsZ28vZ3Vlc3MuY3Bw) | `84.19% <75.00%> (-0.07%)` | :arrow_down: | | [include/nuri/algo/optim.h](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=include%2Fnuri%2Falgo%2Foptim.h&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-aW5jbHVkZS9udXJpL2FsZ28vb3B0aW0uaA==) | `87.69% <87.69%> (ø)` | | | [src/algo/optim.cpp](https://app.codecov.io/gh/seoklab/nurikit/pull/374?src=pr&el=tree&filepath=src%2Falgo%2Foptim.cpp&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=seoklab#diff-c3JjL2FsZ28vb3B0aW0uY3Bw) | `85.99% <85.99%> (ø)` | |

[jnooree]

TODOs

• [x] license text
• [x] docstring
• [x] tests from reference implementation