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Template for v1.4.0 #203

Merged
merged 1 commit into from
Nov 21, 2022
Merged

Template for v1.4.0 #203

merged 1 commit into from
Nov 21, 2022

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@t-young31 t-young31 merged commit 5fc5d3f into duartegroup:v1.4.0 Nov 21, 2022
@t-young31 t-young31 deleted the version_bump branch November 21, 2022 08:44
t-young31 added a commit that referenced this pull request Jan 15, 2023
t-young31 added a commit that referenced this pull request Feb 20, 2023
shoubhikraj added a commit to shoubhikraj/autodE that referenced this pull request Feb 21, 2023
* 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>
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