V1.4.0 #281
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V1.4.0 #281
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…ing (#202) * make autode compatible with windows: replace multiprocessing with joblib and loky * remove comment autode/utils.py * check total memory in utils * use loky for parallel processing * loky context is used for better handling of parallelisation * fixes for timeout wrapper in POSIX * use class instances instead of class attributes for Config * pass parent Config state into child processes * keep default timeout wrapper, also add new wrapper * separate parallelisation scheme for windows, restore default for linux/mac * fix test_config_in_worker_proc for posix * codecov on windows * add tests for config copy * change config implementation for updating in worker process * add context manager for temporary config, minor fix in experimental timeout for windows * add tests for context manager * use bash for installing xtb in CI runner * add tests for cleanup after timeout * exclude setup.py from codecov * make config picklable and easily readable * add test and minor fixes * move xtb install script to .github/scripts * use temporary_config for test_utils.py * update changelog and contributor list * resolve conflicts with v1.4.0 Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
* update docs for windows installation and temporary_config * update docs for windows installation and temporary_config * minor edit Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
* xTB tests should run on windows * fix tests and simplify checking * replace if with assert check * Update tests/test_utils.py --------- Co-authored-by: tom <tom.young.316@gmail.com>
* Removal of deprecated functions [skip actions] * Add force constant [skip actions] * NEB refactoring * Fix units for div mul * Update changelog * PR suggestions --------- Co-authored-by: Shoubhik Maiti <17470159+shoubhikraj@users.noreply.github.com>
* etemp and gfn options for xTB * fix tests * update changelog
* stub commit * add qa step * fix qa step to use cartesian step size * improvements to coordinates * damping updates * TRIM step updates * hessian update tests * TRIM tests * fix qa step to use cartesian step size * minor updates * unfinished updates * minor updates * updates to QA * optimiser plot * optimiser plotting added * stub for flowchart update * flowchart update * trust update * damping optimiser * hessian update tests * DIC flag to disallow unconverged IBT * improvements to coordinates * damping updates * TRIM step updates * hessian update tests * TRIM tests * tests for trimoptimiser * tests for plotting * unconverged ibt is allowed by default * add to init * reject high energy increase * print ratio as well * BFGS-SR1 scheme added * pr updates * pr updates #2 * rename * bfgs-sr1-update tests * cartesian optimiser * reimplement damping * minor fixes * pr updates, test updates * fixes for tests, change name of RFO trust argument * revert RFO and change step size control * test updates * xyz trajectory writing * polynomial interpolation: commit * pr suggestions * test update * changes to TRM * use hessian eigenbasis * fix 0 eigenvalue error
* Add exception for NEB init with < 2 images
* Raise exception if prune returns no conformers
* Fix QChem not using max_core
* plotting and neb modifications * refactor print_geometries * fix tests, remove unused code * put test files in zip * update to DHS * type checking fixes * reuse hessian by update instead of recalculating * use bfgs-sr1 * code for calculation restored * _method_name update * unfinished updates, refactor * pr updates 3 * update to imagepair * add tests * simplify basebracket class and add test * doc updates * bracket method name update * refactor plotting unit conv * revert neb code changes * eip doc updates * put bracket package in setup.py * image pair flush old hessians
* fix multiprocessing spawn test * increase timeout
* Resolve conflicts with v1.4.0 * Start removal of dep functions [skip actions] * Add force constant [skip actions] * NEB refactoring * Fix units for div mul * Update changelog * Simplify and add comment * Remove more deprecated functions [skip actions] * Fix tests * Ignore type checking in tests + more tests * More typing * More typing and update lint workflow * Add some tests * Typing and benchmark script exclusion * Add test * Pin in requirements file and use mamba --------- Co-authored-by: Shoubhik Maiti <17470159+shoubhikraj@users.noreply.github.com>
* rename coordinates property and mypy fix * angle calculation change * change default trust radius * pr suggestions
Codecov Report
@@ Coverage Diff @@
## master #281 +/- ##
==========================================
+ Coverage 97.16% 97.19% +0.03%
==========================================
Files 196 201 +5
Lines 20214 22368 +2154
==========================================
+ Hits 19641 21741 +2100
- Misses 573 627 +54
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autodE v1.4.0 release 🚀
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