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make default space group P1 (lowest symmetry space group)

YooSunYoung and others added 9 commits March 11, 2025 10:59
* remove all zero lines, not just the first one

* Apply automatic formatting

* Update src/ess/nmx/mcstas/load.py

* Apply automatic formatting

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Sunyoung Yoo <luysunyoung9@gmail.com>
Co-authored-by: Mridul Seth <mail@mriduls.com>
…#125)

* add bitshuffle support, compress binned datasets using bitshuffle/LZ4

* Apply automatic formatting

* Add docstring and option.

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>
make default space group P1 (lowest symmetry space group)
@YooSunYoung YooSunYoung merged commit 46ca068 into executable-2 Mar 27, 2025
4 checks passed
@YooSunYoung YooSunYoung deleted the default-P1 branch March 27, 2025 12:17
YooSunYoung added a commit that referenced this pull request Mar 27, 2025
* Executable module.

* Save crystal rotation.

* Fix crystal rotation.

* Remove all zero lines, not just the first one (#123)

* remove all zero lines, not just the first one

* Apply automatic formatting

* Update src/ess/nmx/mcstas/load.py

* Apply automatic formatting

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Sunyoung Yoo <luysunyoung9@gmail.com>

* Apply suggestions from code review

Co-authored-by: Mridul Seth <mail@mriduls.com>

* Apply automatic formatting

* Add bitshuffle support, compress binned datasets using bitshuffle/LZ4 (#125)

* add bitshuffle support, compress binned datasets using bitshuffle/LZ4

* Apply automatic formatting

* Add docstring and option.

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>

* Update default space group in mtz io module (#126)

* Executable module.

* Save crystal rotation.

* Fix crystal rotation.

* Remove all zero lines, not just the first one (#123)

* remove all zero lines, not just the first one

* Apply automatic formatting

* Update src/ess/nmx/mcstas/load.py

* Apply automatic formatting

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Sunyoung Yoo <luysunyoung9@gmail.com>

* Apply suggestions from code review

Co-authored-by: Mridul Seth <mail@mriduls.com>

* Apply automatic formatting

* Add bitshuffle support, compress binned datasets using bitshuffle/LZ4 (#125)

* add bitshuffle support, compress binned datasets using bitshuffle/LZ4

* Apply automatic formatting

* Add docstring and option.

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>

* Update mtz_io.py

make default space group P1 (lowest symmetry space group)

* Update default space group in tests.

---------

Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>
Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Mridul Seth <mail@mriduls.com>

---------

Co-authored-by: Aaron Finke <45569605+aaronfinke@users.noreply.github.com>
Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Mridul Seth <mail@mriduls.com>
YooSunYoung added a commit that referenced this pull request Mar 27, 2025
* Lauetof export interface.

* Raw data metadata as dataclass

* Allow arbitrary metadata and export time of flight from the coordinate.

* Specify unit

Co-authored-by: Simon Heybrock <12912489+SimonHeybrock@users.noreply.github.com>

* Add docstring to export methods.

* Add missing attributes.

* Remove comments

* Write unit only when applicable.

* Update comment.

* Validity check when appending histogram on top of metadata  (#116)

* Separate metatadata from event data for easy export.

* Add raw data metadata retrieval part.

* Lauetof export interface.

* Raw data metadata as dataclass

* Allow arbitrary metadata and export time of flight from the coordinate.

* Separate metatadata from event data for easy export.

* Add raw data metadata retrieval part.

* Satety check in the export function.

* Add warning filter.

* Apply automatic formatting

* Apply automatic formatting

* Fix typo

* Move functions to more proper module.

* Lauetof export interface.

* Raw data metadata as dataclass

* Allow arbitrary metadata and export time of flight from the coordinate.

* Specify unit

Co-authored-by: Simon Heybrock <12912489+SimonHeybrock@users.noreply.github.com>

* Add docstring to export methods.

* Add missing attributes.

* Remove comments

* Fix typo.

* Apply automatic formatting

---------

Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Simon Heybrock <12912489+SimonHeybrock@users.noreply.github.com>

* Wrap detector processing step.

* Lower pin of essreduce to use accumulators.

* Specify dtype of string. [skip ci]

* Use essreduce accumulator.

* Export NXsource.

* Fix type hint

* Apply automatic formatting

* Data reduction wrapper interface  (#122)

* Executable module.

* Save crystal rotation.

* Fix crystal rotation.

* Remove all zero lines, not just the first one (#123)

* remove all zero lines, not just the first one

* Apply automatic formatting

* Update src/ess/nmx/mcstas/load.py

* Apply automatic formatting

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Sunyoung Yoo <luysunyoung9@gmail.com>

* Apply suggestions from code review

Co-authored-by: Mridul Seth <mail@mriduls.com>

* Apply automatic formatting

* Add bitshuffle support, compress binned datasets using bitshuffle/LZ4 (#125)

* add bitshuffle support, compress binned datasets using bitshuffle/LZ4

* Apply automatic formatting

* Add docstring and option.

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>

* Update default space group in mtz io module (#126)

* Executable module.

* Save crystal rotation.

* Fix crystal rotation.

* Remove all zero lines, not just the first one (#123)

* remove all zero lines, not just the first one

* Apply automatic formatting

* Update src/ess/nmx/mcstas/load.py

* Apply automatic formatting

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Sunyoung Yoo <luysunyoung9@gmail.com>

* Apply suggestions from code review

Co-authored-by: Mridul Seth <mail@mriduls.com>

* Apply automatic formatting

* Add bitshuffle support, compress binned datasets using bitshuffle/LZ4 (#125)

* add bitshuffle support, compress binned datasets using bitshuffle/LZ4

* Apply automatic formatting

* Add docstring and option.

---------

Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>

* Update mtz_io.py

make default space group P1 (lowest symmetry space group)

* Update default space group in tests.

---------

Co-authored-by: YooSunyoung <luysunyoung9@gmail.com>
Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Mridul Seth <mail@mriduls.com>

---------

Co-authored-by: Aaron Finke <45569605+aaronfinke@users.noreply.github.com>
Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Mridul Seth <mail@mriduls.com>

---------

Co-authored-by: Simon Heybrock <12912489+SimonHeybrock@users.noreply.github.com>
Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
Co-authored-by: Aaron Finke <45569605+aaronfinke@users.noreply.github.com>
Co-authored-by: Aaron Finke <aaron.finke@ess.eu>
Co-authored-by: Mridul Seth <mail@mriduls.com>
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3 participants