update docs #229
update docs #229
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Codecov Report
@@ Coverage Diff @@
## v1.4.0 #229 +/- ##
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Coverage ? 97.22%
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Files ? 195
Lines ? 20323
Branches ? 0
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Hits ? 19760
Misses ? 563
Partials ? 0
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@t-young31 Could you please set the CI tests to rerun? I think something went wrong on this run as the error is in the install stage (and no install files were modified) |
| the context manager will become useless after it exits. Please see the example | ||
| below for details. | ||
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| .. code-block:: python |
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does this render ok (with a code-block inside a warning)?
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@t-young31 No, the code-block is outside the warning. (At least that's how it is rendered now in Pycharm) Would it be better to put it inside the warning box?
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looks like the pyqt Windows conda binary is mangled somehow 😞 |
Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
Hmm, that's odd because the tests passed successfully on my other PR for the windows compatibility, and that was just a few days ago. I don't think there is any solution to this as it's a conda issue, but if it persists then future PR's after 1.4.0 would be affected 😕 . Happy for you to merge the PR. |
* 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>
* Ignore doc paths for code CI (duartegroup#235) * Ignore doc paths for code CI * Update PR template * Add "ERROR" level to logging (duartegroup#231) * add ERROR level to logging * update docs for logging * update tests for logging * update changelog * Fix parsing Qchem v6 output (duartegroup#234) * Fix parsing Qchem v6 output * Fix units for values div mul (duartegroup#242) * Fix units for div mul * Update changelog * Update workflow (duartegroup#244) * Fix xtb opt with cartesian coordinates (duartegroup#247) * Fix xtb opt with cartesian coordinates * Update changelog [skip actions] * Remove hessian conversion on normal mode calculation (duartegroup#243) * Ensure no unit conversion in hessian * Use a copy for value and valuearray * Raise exception on value `to` with inplace * Add missed changelog updates * Template for v1.4.0 (duartegroup#203) * Make autodE compatible with Windows and change parallel process handling (duartegroup#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 (duartegroup#229) * 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> * Autouse tempoary_config (duartegroup#236) * minor fixes --------- Co-authored-by: Tom Young <39765193+t-young31@users.noreply.github.com>
Update docs for windows install and for temporary_config() context manager.
Related to #227