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Bump easyscience from 1.1.0 to 1.1.1 #67

Merged
merged 46 commits into from
Oct 31, 2024
Merged

Bump easyscience from 1.1.0 to 1.1.1 #67

merged 46 commits into from
Oct 31, 2024

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AndrewSazonov
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rozyczko and others added 30 commits April 22, 2023 09:49
@rozyczko
Added from_cif_string, analogous to from_cif_file
8306a41
@rozyczko
move to updated poetry action
37ed52f
@rozyczko
Initial work on anisotropic ADP.
64a4f08
@rozyczko
more functionality for aniso ADP
d6fe7e9
@rozyczko
add isAni attribute
d1563cb
@rozyczko
Use switching rather than pack everything into Uani
659bdd2
The version should be bumped just slightly (0.2.1 -> 0.2.2)
f3a834f
@rozyczko
Merge pull request #41 from easyScience/cif_fix
59f40e8 
CIF string reader
@rozyczko
Merge pull request #42 from easyScience/aniso_adp
4072119 
Aniso adp
@rozyczko
Allow a dummy Uiso parameter happily exist on the Aniso object
0438231
@rozyczko
fixing a long standing typo
bd75ce5
@rozyczko
Merge pull request #43 from easyScience/july_fixes
1b4cd86 
July fixes
@rozyczko
initial commit
a75f3c7
@rozyczko
missed file added
59aee05
@rozyczko
Update GitHub Actions workflow and pyproject.toml
ce2c632
@rozyczko
removed superfluous license and commented out exit on ruff (temporarily)
d12eebb
@rozyczko
Update pyproject.toml to remove extra tool.github.info section
2241ea2
@rozyczko
Update pyproject.toml to fix formatting
2579333
@rozyczko
comment out urls
b81f374
@rozyczko
Update imports and fix typing with ruff
9bacf88
@rozyczko
Update imports and fix typing with ruff
5e7d17f
@rozyczko
Merge branch 'develop' into 45-move-to-pip-ruff-and-hatchling
226ad24
@rozyczko
More ruff
b5dc569
@rozyczko
changes to other yml files
d5d1500
@rozyczko
Code review comments addressed
85dbf9b
@rozyczko
Merge pull request #46 from EasyScience/45-move-to-pip-ruff-and-hatch…
6666601 
…ling

Move to pip, ruff and hatchling
@rozyczko
Merge branch 'master' into develop
31ae600
@rozyczko
Moving star parser from core to crystallography (#54)
514c5cd 
* easyCore -> EasyScience
easyCore.io.star -> EasyCrystallography.io.star_base

* try updated codecov

* rebase to develop
@rozyczko
easyCrystallography -> src/easycrystallography (#55)
e20f50a 
changed module name to `easycrystallography`
@rozyczko
merged new_easyscience into develop to help with rebase (#58)
a4e1fac
rozyczko and others added 16 commits August 2, 2024 12:24
@rozyczko
temporarily base off of new_job in easyScience
1ee8380
@rozyczko
fix for multi phases (#59)
eabc9a8 
* fix for multi phases

* artificial commit to trigger the build
@rozyczko
QUICK FIX - update branch name
e92cec6
@rozyczko
TOML update (#60)
c6b52f9 
* Updated toml for better installation from dependent modules. 
* Minor fixfor atom loop cif parser
* Added Python 3.12
@rozyczko
reparent EasyScience to master
5944817
@AndrewSazonov
Create ADP if b_iso_or_equiv is given in atom_site
7b99e00
@AndrewSazonov
Remove leading and trailing newlines in cif output
a706976
@rozyczko
Adjustments to EasyScience 1.1.0.
ae582fe
@rozyczko
Updated actions/upload-artifact to v4
83573c4
@rozyczko
bump version to 0.5.0
70cdf6d
@rozyczko
Merge branch 'master' into develop
ee8e771
@rozyczko @AndrewSazonov
Default adp (#64)
9cfd15a 
* Add aliases for Uiso and Biso to follow the CIF naming convention

* Do not stop CI if one configuration fails

* Fix some ruff warnings

* Add default adp (Uiso=0) if it is not defined

* create default adps on atom instantiation

* fixed tests

* ruff

* tests run on GH

---------

Co-authored-by: Andrew Sazonov <andrew.sazonov@icloud.com>
@AndrewSazonov
Merge branch 'master' into develop
b222ec3
@AndrewSazonov
Change the url of the parameters to point to the EDL docs (#65)
0bebc46
@AndrewSazonov
Bump easyscience from 1.1.0. to 1.1.1 and clean up project structure (#…
ff3b590 
…66)
@AndrewSazonov
Use default codeql analysis
f69aec5
@AndrewSazonov AndrewSazonov added the dependencies For the updating of dependencies label Oct 31, 2024
@AndrewSazonov AndrewSazonov merged commit 9d33c8b into master Oct 31, 2024
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@AndrewSazonov @rozyczko