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Merged
merged 134 commits into from
Oct 21, 2024
Merged

New Job class layout #121

merged 134 commits into from
Oct 21, 2024

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@rozyczko
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@rozyczko rozyczko commented Aug 7, 2024 •
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  • moved source from EasyDiffractionLib to src/easydiffraction
  • added new Job class structure with Experiment, Phase, Sample etc.
  • added TOF functionality
  • modified the calculator to use new cryspy interface
  • updated GH yaml files
  • updated pyproject.toml with the new structure
  • removed 3.8 added 3.11
  • added tests

rozyczko added 30 commits April 11, 2024 14:06
@rozyczko
new_job rebased off of current develop
cac42a1
@rozyczko
get the "tests" to pass, fix the new test
7e4ee46
@rozyczko
updated tests
b376b79
@rozyczko
fixed impl
b9e126e
@rozyczko
added conversion tests
7deb6ae
@rozyczko
more Job content
feacdff 
added initial Job tests
@rozyczko
added tests for Job.
4237df3
@rozyczko
fixed repo name
7b66460
@rozyczko
more functionality
17cde79
@rozyczko
can't pass both job_type and experiment
6b3be77
@rozyczko
more implementation.
9816470 
passed objects need deepcopying.
for diffraction, theory is 'sample'
@rozyczko
More functionality and fixes
c79e72f
@rozyczko
start adding calculation elements
db74895
@rozyczko
work on datastore
77af055
@rozyczko
fixed ruff
f31879d
@rozyczko
fixed job instantiation with job_type argument
e97317d
@rozyczko
moved to easyscience + changed module name to easydiffraction
f1d3c1c
@rozyczko
ruff
6ed3e7e
@rozyczko
name-less invocation, direct imports from edl, fixed argument name for
d4e85fe 
profile calc
@rozyczko
changes after discussion with Andrew
1a064ce
@rozyczko
Merge remote-tracking branch 'origin/new_easyscience' into new_job_dev
8eb4f21
@rozyczko
removed vestiges of easyDiffractionLib
3aaf23c
@rozyczko
Initial work on Sample/Phase support
8b70f62
@rozyczko
temporarily disable pdffit2
2d1d7bc
@rozyczko
EXC sample is not deepcopy-able
866429a
@rozyczko
ruff
07adb40
@rozyczko
enable simple profile calculations
efe90d8
@rozyczko
minor fixes
f41afe6
@rozyczko
updated a few accessors for phase and sample
f737684
@rozyczko
cif parsers for experiment. part 1
0dc155e
rozyczko and others added 28 commits October 14, 2024 14:59
@rozyczko
Merge branch 'new_job_dev' of https://github.com/EasyScience/EasyDiff…
f149c02 
…ractionLib into new_job_dev
@rozyczko
satisfy ruff
77a4654
@AndrewSazonov
Fix readme
f286dee
@AndrewSazonov
Add show_crystal_structure
54ff682
@AndrewSazonov
new_job_dev fails, temporarily use new_job_dev2
d2ca1af
@AndrewSazonov
Play with py3dmol
3dab1f0
@AndrewSazonov
Update examples
e34ffb5
@AndrewSazonov
Update notebooks
dc7b0d3
@AndrewSazonov
Add py3Dmol to the list of extra dependencies
47c9f41
@AndrewSazonov
Update notebooks
5e5ab99
@rozyczko
don't update the dict when there's nothing to update (lib)
8245606
@rozyczko
improved performance of jobs run through the library interface
7d5f43c
@rozyczko
remove unneeded assignment
347284c
@AndrewSazonov
Update notebooks
7522a25
@AndrewSazonov
Merge branch 'new_job_dev' into new_job_dev2
e9dddf5
@rozyczko
add _space_group_IT_coordinate_system_code conversion for v2->v1
43aa370
@AndrewSazonov
Merge branch 'new_job_dev' into new_job_dev2
2a7970f
@AndrewSazonov
Extend edToCryspyNamesMap
78ce75f
@AndrewSazonov
Reorganize the structure of the folder with examples
9967f91
@AndrewSazonov
Use pooch to retrieve files from GitHub
24e64a3
@AndrewSazonov
Update examples
5f25692
@AndrewSazonov
Fix urls to data
cd704a2
@AndrewSazonov
Update pyproject
4b75567
@AndrewSazonov
Fix pyproject.toml
9fb669d
@AndrewSazonov
Fix Development Status in pyproject
b8119aa
@AndrewSazonov
Merge branch 'new_job_dev2' into new_job_dev
c379c79
@rozyczko
fixed fitting for manually added phase
668ad67
@rozyczko
Merge branch 'new_job_dev' of https://github.com/EasyScience/EasyDiff…
430a145 
…ractionLib into new_job_dev
@AndrewSazonov AndrewSazonov merged commit 3c9fd12 into develop Oct 21, 2024
@AndrewSazonov AndrewSazonov deleted the new_job_dev branch November 1, 2024 07:49
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4 participants

@rozyczko @AndrewSazonov @celinedurniak