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Merged
merged 544 commits into from
Oct 22, 2024
Merged

Release 0.1.0 #126

merged 544 commits into from
Oct 22, 2024

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@AndrewSazonov
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@AndrewSazonov AndrewSazonov commented Oct 21, 2024

  • Improved job interface
  • Updated examples

rozyczko and others added 30 commits January 5, 2023 13:52
@rozyczko
initial version of the pdffit interface. Works for profile calculations.
f185966 
Loads cif files and pdffit-specific .gr files with experimental PDF
@rozyczko
Added diffpy module dependencies
f3919b6
@rozyczko
point to released version of core and cryst
5545bf0
@rozyczko
Add fitting example, fixed minor issues
0cebec1
@rozyczko
initial version, not much here yet
d7fb03c
@rozyczko
move bindings update from sample to job
2402a1a
@rozyczko
return ndarray rather that xarray from fitting
763d035 
start improving serialization
@rozyczko
Fixes for serialization of the job object
b8f458e
@rozyczko
set default linked experiment for serialized no-exp loaded cases
1e48fd7
@rozyczko
Invoke bindings change properly
95b0b83
@rozyczko
Added notebooks for profile calc and fitting
fdeabe8
@rozyczko
Merge branch 'pdf' into release-0.8.5
89cd7be
@dependabot
Bump cfml from 0.0.1 to 0.0.3 (#67)
a922782 
Bumps [cfml]() from 0.0.1 to 0.0.3.

---
updated-dependencies:
- dependency-name: cfml
  dependency-type: direct:production
  update-type: version-update:semver-patch
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@rozyczko
Try getting pdffit2 from local pypi
d8595d6
@rozyczko
attempt at fixing dependencies
3bbe934
@rozyczko
Updates from job_based branch.
9f04495
@rozyczko
make pdffit2 dependency optional, as gsas/cfml
4385696
@rozyczko
Updated/fixed pdf interface, now conforming to the job based runs.
bf1a9d5 
Updated python scripts
@rozyczko
Silence the diffpy backend STDOUT
6634a01
@rozyczko
branch update
6fc883b
@rozyczko
Updated notebooks
970221b
@dependabot
Update py3dmol requirement from ^1.7.0 to ^2.0.1 (#69)
64e8186 
Updates the requirements on [py3dmol](https://3dmol.org) to permit the latest version.

---
updated-dependencies:
- dependency-name: py3dmol
  dependency-type: direct:development
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
@rozyczko
dep update
da1dfc3
@rozyczko
added delta1, delta2 parameters
3bec9ba 
apply scale properly
apply Uiso values properly
modify initial parameters for fitting example so it converges nicely
@rozyczko
Prettified the notebook and the script
c9b346e
@rozyczko
Rename CrysPyV2 -> CrysPy
7d93858 
Remove GSASII dependency. It will be made delayed import later
@wardsimon
Update pyproject.toml
5dbd4dc
@rozyczko
phase without exp - sim range param update causes errors
51071b9 
CFML output parsing fails on certain systems
@rozyczko
Merge branch 'release-0.8.5' of https://github.com/easyScience/easyDi…
974c013 
…ffractionLib into release-0.8.5
@rozyczko
debug weird update issue
93ce43a
AndrewSazonov and others added 19 commits October 18, 2024 11:55
@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
Merge pull request #121 from EasyScience/new_job_dev
3c9fd12 
New Job class layout
@AndrewSazonov
Update the fitting example with a manually created phase
65e0349
@AndrewSazonov
Update readme to master branch
fe5e42e
@AndrewSazonov
Merge branch 'master' into develop
6bb2c7c
github-actions[bot]
github-actions bot requested changes Oct 21, 2024
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This pull request does not contain a valid label. Please add one of the following labels: ['chore', 'fix', 'bugfix', 'bug', 'enhancement', 'feature', 'dependencies', 'documentation']

@AndrewSazonov AndrewSazonov added the [scope] enhancement Adds/improves features (major.MINOR.patch) label Oct 22, 2024
@AndrewSazonov AndrewSazonov merged commit 5e9dba1 into master Oct 22, 2024
AndrewSazonov added a commit that referenced this pull request Oct 22, 2024
@AndrewSazonov
Merge pull request #126 from EasyScience/develop
47eb806 
Release 0.1.0
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5 participants

@AndrewSazonov @rozyczko @wardsimon @celinedurniak