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Title: Commits · simstack/simstack · GitHub

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Open Graph Description: Contribute to simstack/simstack development by creating an account on GitHub.

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Replace regex matching with direct string comparison in `FileList.get_stack`https://patch-diff.githubusercontent.com/simstack/simstack/commit/2da1a62e26c34c9563a51ab6aabc23fd1aea9c64
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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Add MongoDB size checks and improve task status handlinghttps://patch-diff.githubusercontent.com/simstack/simstack/commit/1bec8cd7daf9637c96727cc5bc9aac07dfcc6139
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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https://patch-diff.githubusercontent.com/simstack/simstack/tree/1bec8cd7daf9637c96727cc5bc9aac07dfcc6139
Refactor queue handling and improve robustness in serviceshttps://patch-diff.githubusercontent.com/simstack/simstack/commit/9b2bdde5b34884dc82ef15fa2783cc9d3a21b454
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WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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Refactor queue handling and improve robustness in serviceshttps://patch-diff.githubusercontent.com/simstack/simstack/commit/e8bed7ee66074f81f4bf1532fc0de9ebdd411e65
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Update project root finder to use current working directory instead of file locationhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/ff0737414e1e6602fe3cd25d12bd2355fe8095f0
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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https://patch-diff.githubusercontent.com/simstack/simstack/tree/ff0737414e1e6602fe3cd25d12bd2355fe8095f0
Add debug print for current directory in project root finderhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/db8d998a1c481401ad4d086ee5fecb95af8ecaa6
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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https://patch-diff.githubusercontent.com/simstack/simstack/tree/db8d998a1c481401ad4d086ee5fecb95af8ecaa6
Update MongoDB credentials and add simstack marker filehttps://patch-diff.githubusercontent.com/simstack/simstack/commit/e31da5e5b6f203c0c08a144f213cfd7c17d23dda
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WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
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https://patch-diff.githubusercontent.com/simstack/simstack/tree/e31da5e5b6f203c0c08a144f213cfd7c17d23dda
Merge remote-tracking branch 'origin/main'https://patch-diff.githubusercontent.com/simstack/simstack/commit/2287544b2b08a4c9afd4c66475b6fe528885ea82
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https://patch-diff.githubusercontent.com/simstack/simstack/tree/2287544b2b08a4c9afd4c66475b6fe528885ea82
Refactor Docker runner and clean up node children resolutionhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/3d7ce2abd63e60be4e236896948a0c485dfc164b
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
3d7ce2ahttps://patch-diff.githubusercontent.com/simstack/simstack/commit/3d7ce2abd63e60be4e236896948a0c485dfc164b
https://patch-diff.githubusercontent.com/simstack/simstack/tree/3d7ce2abd63e60be4e236896948a0c485dfc164b
Add `tolerate_missing_function` flag to `import_function` for optional error handlinghttps://patch-diff.githubusercontent.com/simstack/simstack/commit/979082a916a925c76ea7edd952cb0a25b42a14be
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Update dependencies: add `docutils` with version constraint >=0.22https://patch-diff.githubusercontent.com/simstack/simstack/commit/979dfaab29d34158600e42a00c0c957549aa2780
https://patch-diff.githubusercontent.com/WolfgangWenzel
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Merge remote-tracking branch 'origin/main'https://patch-diff.githubusercontent.com/simstack/simstack/commit/5456e4569893cff8b2b2260664d4f888e89297dd
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Refactor `files.get()` to delegate logic to a new `get_raw()` method for enhanced context handling.https://patch-diff.githubusercontent.com/simstack/simstack/commit/7ebd1fe75ce480eb0bacfad46b8b5248795d2d95
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Add Docker support, optimize SCF handling, and related fixeshttps://patch-diff.githubusercontent.com/simstack/simstack/commit/dec2c422991c09d19e6bcad5080c9a0b7a326951
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Merge pull request #9 from simstack/polymorphichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/a35335605f1d5426dc4a3f9e9410235ff3f015c3
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Add new features for spectral analysis, logging, and hashinghttps://patch-diff.githubusercontent.com/simstack/simstack/commit/3d555860f9ccc4a8feec3111c9195f7ce19f4a89
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Cast paths in `python_paths` to `str` during SLURM submission setup.https://patch-diff.githubusercontent.com/simstack/simstack/commit/6148c3382e984d1e07367f44a18207a98f5de6ad
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Remove commented-out exception handling code in `node_table.py`.https://patch-diff.githubusercontent.com/simstack/simstack/commit/521599c9fb46e1fe20f279ea69be87117422ca49
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Refactor `node_table.py` to streamline exception handling and improve readability.https://patch-diff.githubusercontent.com/simstack/simstack/commit/47c56a713c7830216d7adce404ab5d3bf7c891ee
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Merge branch 'polymorphic' of https://github.com/simstack/simstack into polymorphichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/0e09e8206819ceb005020a3127210180a43594f0
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Enhance logging in iterative optimization and update return handling in state transitionshttps://patch-diff.githubusercontent.com/simstack/simstack/commit/71257cf818ce0ca8c86f5ed9dd61581defb01c67
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Merge branch 'main' into polymorphichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/af7912379abcd574bf8471bfb9d546e2229151b1
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Ensure `project_root` is passed as a string in `node_execution_service`.https://patch-diff.githubusercontent.com/simstack/simstack/commit/df21d3cd001361bfe043af58ad393461b2f024ed
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Refactor SMILES conversion and node execution logichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/5ffe75e90de63787fe1a6934cb8417c345cbbbd2
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Refactor SMILES conversion and node execution logichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/6708b18d75cc0234917980cdc17ebb1653b29cb7
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
6708b18https://patch-diff.githubusercontent.com/simstack/simstack/commit/6708b18d75cc0234917980cdc17ebb1653b29cb7
https://patch-diff.githubusercontent.com/simstack/simstack/tree/6708b18d75cc0234917980cdc17ebb1653b29cb7
Refactor molecule conversion and iterative optimization logichttps://patch-diff.githubusercontent.com/simstack/simstack/commit/6966a2731ae8dc8adc0db33144dbf8833dba78d3
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
6966a27https://patch-diff.githubusercontent.com/simstack/simstack/commit/6966a2731ae8dc8adc0db33144dbf8833dba78d3
https://patch-diff.githubusercontent.com/simstack/simstack/tree/6966a2731ae8dc8adc0db33144dbf8833dba78d3
Refactor SLURM job parsing logic in `runner_utils`https://patch-diff.githubusercontent.com/simstack/simstack/commit/12aa84b630a788d89ccd11511b6fc9ea5f7df17a
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
12aa84bhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/12aa84b630a788d89ccd11511b6fc9ea5f7df17a
https://patch-diff.githubusercontent.com/simstack/simstack/tree/12aa84b630a788d89ccd11511b6fc9ea5f7df17a
Implement SLURM info cleanup in `SlurmStatusService`https://patch-diff.githubusercontent.com/simstack/simstack/commit/aaec53b0ce40cf776fd4f732b062965ae6e9ea6f
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
aaec53bhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/aaec53b0ce40cf776fd4f732b062965ae6e9ea6f
https://patch-diff.githubusercontent.com/simstack/simstack/tree/aaec53b0ce40cf776fd4f732b062965ae6e9ea6f
Add core services framework and implement `RunnerManager`https://patch-diff.githubusercontent.com/simstack/simstack/commit/1cf7fdd076cc46ba95144c6f0a47a960b563a475
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
1cf7fddhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/1cf7fdd076cc46ba95144c6f0a47a960b563a475
https://patch-diff.githubusercontent.com/simstack/simstack/tree/1cf7fdd076cc46ba95144c6f0a47a960b563a475
Update dependencies and enhance error handlinghttps://patch-diff.githubusercontent.com/simstack/simstack/commit/0b83470baa20707e32c5cd98696d9f4a448d53a4
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
0b83470https://patch-diff.githubusercontent.com/simstack/simstack/commit/0b83470baa20707e32c5cd98696d9f4a448d53a4
https://patch-diff.githubusercontent.com/simstack/simstack/tree/0b83470baa20707e32c5cd98696d9f4a448d53a4
Update dependencies and enhance error handlinghttps://patch-diff.githubusercontent.com/simstack/simstack/commit/8cb782aa86c890eff39cfa05ac50a178dd96b3b0
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
8cb782ahttps://patch-diff.githubusercontent.com/simstack/simstack/commit/8cb782aa86c890eff39cfa05ac50a178dd96b3b0
https://patch-diff.githubusercontent.com/simstack/simstack/tree/8cb782aa86c890eff39cfa05ac50a178dd96b3b0
Refactor resource and queue parameterization for tasks.https://patch-diff.githubusercontent.com/simstack/simstack/commit/fc8d34cedd6ed5342bf0c1a0506146ee54503600
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
fc8d34chttps://patch-diff.githubusercontent.com/simstack/simstack/commit/fc8d34cedd6ed5342bf0c1a0506146ee54503600
https://patch-diff.githubusercontent.com/simstack/simstack/tree/fc8d34cedd6ed5342bf0c1a0506146ee54503600
Update SCF logic, parameters, and vibrational analysishttps://patch-diff.githubusercontent.com/simstack/simstack/commit/9f0d1dfddf8633fbdfcb92907a3c40751117d8f3
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
9f0d1dfhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/9f0d1dfddf8633fbdfcb92907a3c40751117d8f3
https://patch-diff.githubusercontent.com/simstack/simstack/tree/9f0d1dfddf8633fbdfcb92907a3c40751117d8f3
Update SCF logic, parameters, and vibrational analysishttps://patch-diff.githubusercontent.com/simstack/simstack/commit/0b8cd7f8c051a26d8d051f96c626f0dccc5e9cb9
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
0b8cd7fhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/0b8cd7f8c051a26d8d051f96c626f0dccc5e9cb9
https://patch-diff.githubusercontent.com/simstack/simstack/tree/0b8cd7f8c051a26d8d051f96c626f0dccc5e9cb9
Fix logic for GitUvUpdateService inclusion in runnerhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/2fc847f7e43857f5a3cf513d7889264800bae52f
https://patch-diff.githubusercontent.com/WolfgangWenzel
WolfgangWenzelhttps://patch-diff.githubusercontent.com/simstack/simstack/commits?author=WolfgangWenzel
2fc847fhttps://patch-diff.githubusercontent.com/simstack/simstack/commit/2fc847f7e43857f5a3cf513d7889264800bae52f
https://patch-diff.githubusercontent.com/simstack/simstack/tree/2fc847f7e43857f5a3cf513d7889264800bae52f
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