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88c7914
Fixup naming conventions
wardsimon Oct 19, 2020
c55b9c2
Recursive path gen update
wardsimon Oct 19, 2020
ee88c96
Add debuging
wardsimon Oct 19, 2020
dae6b99
Add a Jupyter notebook
wardsimon Oct 19, 2020
5bf362c
Create devcontainer.json
wardsimon Oct 19, 2020
6f24128
Create Dockerfile
wardsimon Oct 19, 2020
24b2f5d
Update devcontainer.json
wardsimon Oct 19, 2020
e2dee45
Update devcontainer.json
wardsimon Oct 19, 2020
5058690
Update devcontainer.json
wardsimon Oct 19, 2020
e9a558f
Create Base.Dockerfile
wardsimon Oct 19, 2020
218a219
Create common-debian.sh
wardsimon Oct 19, 2020
210fce9
Create python-debian.sh
wardsimon Oct 19, 2020
b1767ad
Create node-debian.sh
wardsimon Oct 19, 2020
d3a1479
Change the way phases are managed
wardsimon Oct 21, 2020
3081014
Modify formation of Pattern
wardsimon Oct 21, 2020
0dec13a
Remove monty
AndrewSazonov Oct 22, 2020
0581108
Update example notebook
wardsimon Oct 23, 2020
2f6c5e2
Rename Cryspy -> CrysPy
AndrewSazonov Oct 23, 2020
2e46f22
Change from cryspy -> CrysPy
wardsimon Oct 23, 2020
7425f85
Introduce a fitting example
wardsimon Oct 23, 2020
04c3107
Initial implementation of GSAS-II
AndrewSazonov Oct 26, 2020
02bc71c
Load GSASII from github (macOS only)
AndrewSazonov Oct 27, 2020
06d9e57
Import GSASII
AndrewSazonov Oct 27, 2020
9187c58
Use CFML so_macos branch
AndrewSazonov Oct 27, 2020
7e7d26a
fix branch name
AndrewSazonov Oct 27, 2020
6a30094
Update import GSASII
AndrewSazonov Oct 27, 2020
9072c1e
fix platform call
AndrewSazonov Oct 27, 2020
846b2e1
Set matplotlib version
AndrewSazonov Oct 27, 2020
b3a2c59
try matplotlib 3.2.2
AndrewSazonov Oct 27, 2020
e63a6f6
Delete poetry.lock
AndrewSazonov Oct 27, 2020
307e478
Refactor gsas
AndrewSazonov Oct 28, 2020
75a7aa2
Make CrysPy default calc
AndrewSazonov Oct 28, 2020
0ba9a0e
Read/write temp files from default temp dir
AndrewSazonov Oct 28, 2020
a4c62dd
Use poetry update in CI
AndrewSazonov Oct 28, 2020
bbd66a6
Add libs to dependencies
AndrewSazonov Oct 28, 2020
f94ed81
Fix import GSAS
AndrewSazonov Oct 28, 2020
24333df
Update init
AndrewSazonov Oct 28, 2020
c7a3160
Print location of Python dylib
AndrewSazonov Nov 4, 2020
c3f389e
Try default github python
AndrewSazonov Nov 4, 2020
7d2f5a7
Update test.yml
AndrewSazonov Nov 4, 2020
2c5cb73
Update test.yml
AndrewSazonov Nov 4, 2020
88b2014
Update test.yml
AndrewSazonov Nov 4, 2020
4528174
Relink CrysFML from default Python dylib
AndrewSazonov Nov 4, 2020
a655579
Update test.yml
AndrewSazonov Nov 4, 2020
405c5ae
Update test.yml
AndrewSazonov Nov 4, 2020
efcff07
Fix path to CFML so
AndrewSazonov Nov 4, 2020
f22d33b
Update test.yml
AndrewSazonov Nov 4, 2020
410a96f
Try on ubuntu
AndrewSazonov Nov 4, 2020
04f7906
Fix path to CFML so
AndrewSazonov Nov 4, 2020
6e1a4b0
Fix matrix.os name
AndrewSazonov Nov 4, 2020
90a7366
Fix path for patchelf
AndrewSazonov Nov 4, 2020
ffe3dc4
Try script for relinking crysfml
AndrewSazonov Nov 4, 2020
b453c53
Try on ubuntu
AndrewSazonov Nov 4, 2020
c4cb322
Show some debug info
AndrewSazonov Nov 4, 2020
c7bf333
Update temp cif printing
AndrewSazonov Nov 5, 2020
3bae5bb
Update __init__.py
AndrewSazonov Nov 6, 2020
5e00682
Update test.yml
AndrewSazonov Nov 6, 2020
b4a6f88
New crysfml api
AndrewSazonov Nov 6, 2020
5712fb5
New cfml api
AndrewSazonov Nov 9, 2020
be31a01
Remove old CMFL_api
AndrewSazonov Nov 9, 2020
4249b47
Update to gsas
AndrewSazonov Nov 9, 2020
fd90bd9
Update relink cryspy script
AndrewSazonov Nov 9, 2020
1fb6487
Fix CFML path
AndrewSazonov Nov 9, 2020
222957d
Test CI on macos and ubuntu
AndrewSazonov Nov 9, 2020
c7c4117
Fix ci script
AndrewSazonov Nov 9, 2020
898bb8c
Add Point based background logic
wardsimon Nov 16, 2020
e35323d
Add zero_shift parameter
AndrewSazonov Nov 16, 2020
5fbce61
More BG work
wardsimon Nov 16, 2020
f3e535d
Update background label
AndrewSazonov Nov 16, 2020
c22dd18
Sorted backgrounds
wardsimon Nov 16, 2020
a413ae8
Some changes to fix background
AndrewSazonov Nov 16, 2020
b2da345
Rename instrument resolution vars
AndrewSazonov Nov 16, 2020
1869143
Add point names
wardsimon Nov 16, 2020
40ee09f
Point upper/lower
wardsimon Nov 16, 2020
e0943f7
Scale and x_offset implemented
wardsimon Nov 16, 2020
58c2cb8
Modify background label
AndrewSazonov Nov 17, 2020
cec38ed
Fix build script
AndrewSazonov Nov 17, 2020
8590fa6
Fixup build scripts
wardsimon Nov 17, 2020
0a98055
Merge remote-tracking branch 'origin/gsas' into gsas
wardsimon Nov 17, 2020
85e3c70
Update for specie work
wardsimon Nov 17, 2020
3ce84de
Recalculate sin(Th)/Lambda
AndrewSazonov Nov 17, 2020
8f07686
Set some experimental parameters
AndrewSazonov Nov 18, 2020
721d300
Fixup some serialization
wardsimon Nov 18, 2020
7f3b9ca
Keep temp.cif file for fitting process
AndrewSazonov Nov 19, 2020
44d6463
Fix sinTh/Lambda for CFML
AndrewSazonov Nov 19, 2020
c2108ed
Keep temp.cif for fitting with CFML
AndrewSazonov Nov 19, 2020
710aba3
Update to new CFML api
AndrewSazonov Nov 20, 2020
efb0372
Tidy up background work
wardsimon Nov 25, 2020
d47bfe9
More background tidying
wardsimon Nov 26, 2020
f12e168
Revert BG changes
wardsimon Nov 26, 2020
8713633
Debugging info for y_calc
AndrewSazonov Nov 26, 2020
77bff2e
Add fitting notebook
wardsimon Nov 27, 2020
e4474af
More fitting work
wardsimon Nov 27, 2020
40de2f0
Add CFML fitting notebook
AndrewSazonov Nov 27, 2020
13ec3f5
Update branches
wardsimon Dec 4, 2020
85802ee
Merge pull request #1 from easyScience/coreSiteWork
wardsimon Dec 4, 2020
3dc75a5
Update sin(theta)/lambda
AndrewSazonov Dec 18, 2020
fda4b28
Example bug fixes
wardsimon Jan 8, 2021
95e4647
disable ubuntu ci
AndrewSazonov Jan 8, 2021
4c44a73
Use new CFML api
AndrewSazonov Jan 11, 2021
5d9e092
Add ubuntu ci
AndrewSazonov Jan 11, 2021
a487203
Make libs repos public
AndrewSazonov Jan 12, 2021
8817888
macOS CI only
AndrewSazonov Jan 12, 2021
8b16852
Temporarily disable libs
AndrewSazonov Jan 12, 2021
830a83e
Remove poetry.lock
AndrewSazonov Jan 12, 2021
e97a552
Try windows CI
AndrewSazonov Jan 12, 2021
877466e
Update RelinkCrysfml
AndrewSazonov Jan 12, 2021
bc82b46
Add linux and macos to CI
AndrewSazonov Jan 12, 2021
3f600ec
Install libgfortran4 on ubuntu
AndrewSazonov Jan 13, 2021
34377f9
Update CFML jupyter notebook example
AndrewSazonov Feb 4, 2021
99113cb
More x-array examples
wardsimon Feb 8, 2021
dfcca61
Add setup and requirements for binder
wardsimon Feb 8, 2021
0b482da
Move to easyCore develop
wardsimon Mar 1, 2021
ba1dd0a
Undo/Redo stack work
wardsimon Mar 2, 2021
75c7095
Initial implementation of get_hkl
AndrewSazonov Mar 12, 2021
3a6a7b7
Set default hkl arrays empty
AndrewSazonov Mar 12, 2021
fca17c7
Rename stack_deco to property_stack_deco
AndrewSazonov Mar 12, 2021
ad70df7
Change cryspy handling
wardsimon Mar 26, 2021
e5b82b7
Merge the interfacing work of Sprint13 (#8)
wardsimon Jun 7, 2021
903cd38
Use 'develop' branch of easyCore
AndrewSazonov Jun 8, 2021
2b12aec
Update pyproject.toml
wardsimon Jun 16, 2021
d2cd6aa
Update pyproject.toml
wardsimon Jul 23, 2021
3300b0d
Update __init__.py
wardsimon Jul 23, 2021
7b0fdc0
Update test.yml
wardsimon Jul 23, 2021
bd53c9b
Update pyproject.toml
wardsimon Jul 26, 2021
479a620
Update GSASII.py
wardsimon Jul 26, 2021
2fd6510
ReflectionList nrefs to nref
AndrewSazonov Jul 27, 2021
4cdd194
Moving to a more module based scheme
wardsimon Jul 30, 2021
456375b
TOF support
wardsimon Aug 9, 2021
073b413
Decouple phases and EXP in cryspy
wardsimon Aug 10, 2021
1f2b9cb
Fix legacy mode loading
wardsimon Aug 10, 2021
236d27d
Use the correct references for legacy mode
AndrewSazonov Aug 10, 2021
695473b
Unification of naming conventions
wardsimon Aug 11, 2021
888ad48
Fix TOF generation
wardsimon Aug 11, 2021
a88eef8
Fix changing from TOF->CW
wardsimon Aug 12, 2021
a61dd37
Fix all interfaces to use new schema
wardsimon Aug 18, 2021
1579521
Update interface and exp_type verification logic
wardsimon Aug 18, 2021
bcf3474
cryspy multiprocess support
wardsimon Aug 19, 2021
b5bb31e
Change mp pool methodology
wardsimon Aug 20, 2021
be81a22
Add scaling parameters for phases
wardsimon Aug 20, 2021
c5a005c
Initial Polarization work
wardsimon Aug 23, 2021
32d85c0
Work on obtaining HKL
wardsimon Aug 24, 2021
28d9177
Fix get HKL
wardsimon Aug 24, 2021
fa52239
Update requirements
wardsimon Aug 24, 2021
ab2100b
Add TOF calculation for cryspy (#10)
wardsimon Aug 24, 2021
3650c46
Delete .devcontainer directory
wardsimon Aug 24, 2021
0cbd66b
Delete tools directory
wardsimon Aug 24, 2021
69d53ac
Tests base and README
wardsimon Aug 25, 2021
419ca5c
Update LICENSE
wardsimon Aug 25, 2021
a972008
Merge branch 'develop' into TOF
rozyczko Sep 8, 2021
bfed583
fixed/updated FittingData notebook
rozyczko Sep 10, 2021
97a36b3
more updates for new eC and eDL
rozyczko Sep 13, 2021
2723296
Disable Lorentzian coefficients
AndrewSazonov Sep 14, 2021
b574699
Added CreateSample notebook, added structure show to existing notebooks.
rozyczko Sep 14, 2021
daf5925
Cleaned up outputs
rozyczko Sep 15, 2021
19b97b8
Temporary workaround to get ADP value
AndrewSazonov Sep 16, 2021
084ceca
easyCore dependence temporarily changed
rozyczko Sep 16, 2021
8838fb5
Minor changes to the notebooks. Updated toml and fixed CFML interface
rozyczko Sep 19, 2021
a0893d4
Separated working notebooks to a different directory.
rozyczko Sep 20, 2021
1fd635a
Temporary workaround to get ADP value (GSASII)
AndrewSazonov Sep 21, 2021
4c89ad2
Fix return value; back to develop branch
AndrewSazonov Sep 21, 2021
87e8beb
Merge branch 'develop' into more_notebooks
rozyczko Sep 27, 2021
207bdd2
Add PbSO4 fitting notebook
AndrewSazonov Sep 27, 2021
b74fa94
Merge branch 'develop' into more_notebooks
wardsimon Sep 27, 2021
759b5fb
Merge branch 'more_notebooks' into release_preparation
wardsimon Sep 27, 2021
eb63de5
Merge branch 'more_notebooks' of https://github.com/easyScience/easyD…
rozyczko Sep 27, 2021
5353dfa
Updated notebooks, corrected dependency for easyCore
rozyczko Sep 27, 2021
4c04e65
Auto stash before merge of "more_notebooks" and "origin/more_notebooks"
wardsimon Sep 27, 2021
76f777a
Disable debug output for CFML
AndrewSazonov Sep 27, 2021
71be218
Use easyCore from the develop branch
AndrewSazonov Sep 27, 2021
4cd03c1
Update fitting notebook
AndrewSazonov Sep 27, 2021
4ef56f0
Move notebooks into 'examples' folder
AndrewSazonov Sep 27, 2021
e7e8dab
Add instruction on how to run Jupyter Notebook examples
AndrewSazonov Sep 27, 2021
1bce0b8
Update fitting example
AndrewSazonov Sep 27, 2021
a3997bf
Merge remote-tracking branch 'origin/more_notebooks' into more_notebooks
AndrewSazonov Sep 27, 2021
5d1ee63
Merge branch 'more_notebooks' into release_preparation
wardsimon Sep 28, 2021
d16ddb3
A bit better README
wardsimon Sep 28, 2021
0fb5947
Add contributing details
wardsimon Sep 28, 2021
513e9ca
Merge branch 'release_preparation' into more_notebooks
wardsimon Sep 28, 2021
3c08040
Start with tests
wardsimon Sep 28, 2021
6a78229
Merge branch 'release_preparation' into more_notebooks
wardsimon Sep 28, 2021
aaf6727
Delete setup.py
wardsimon Sep 28, 2021
febe16c
Update README.md
AndrewSazonov Sep 28, 2021
9133c6d
Update both `simulation` and `fitting` examples
AndrewSazonov Sep 28, 2021
530ca96
Update README.md
AndrewSazonov Sep 28, 2021
17c403f
Delete unused files
AndrewSazonov Sep 28, 2021
015217e
Added modified fix from the mp_mc branch to enable proper phase removal
rozyczko Sep 30, 2021
5e7392f
Merge branch 'phases_fix' into develop
rozyczko Oct 1, 2021
dfa183d
Update both `simulation` and `fitting` examples
AndrewSazonov Sep 28, 2021
0d1d414
Fix up Docs and files
wardsimon Oct 1, 2021
6598952
Update badge
wardsimon Oct 1, 2021
94a0651
Add generators
wardsimon Oct 1, 2021
f754022
Merge branch 'release_preparation' into develop
wardsimon Oct 1, 2021
b6657db
Update self_publish_alpha.yml
wardsimon Oct 1, 2021
fe9338d
Auto stash before merge of "develop" and "origin/develop"
wardsimon Oct 1, 2021
99d4cc0
Update self_publish_alpha.yml
wardsimon Oct 1, 2021
fb0e903
Update generate_html.py
wardsimon Oct 1, 2021
ecce553
Update self_publish_alpha.yml
wardsimon Oct 1, 2021
78ad79c
Update self_publish_alpha.yml
wardsimon Oct 1, 2021
b612523
Update self_publish_alpha.yml
wardsimon Oct 1, 2021
20dad3d
Auto stash before merge of "develop" and "origin/develop"
wardsimon Oct 1, 2021
e884311
Update self_publish_alpha.yml
wardsimon Oct 4, 2021
c55ab0c
Try to create tagged realease
wardsimon Oct 4, 2021
638ddf8
Rename from easyDiffractionLib to easyDiffraction
wardsimon Oct 4, 2021
219881c
Modify project and requirements
wardsimon Oct 4, 2021
5fbc026
Use easysciencecore >= 0.1.1a0
AndrewSazonov Oct 4, 2021
532744c
Only push if changes
wardsimon Oct 4, 2021
fbbbed7
Merge remote-tracking branch 'origin/develop' into develop
wardsimon Oct 4, 2021
51b2e11
Add `v` to tag
wardsimon Oct 4, 2021
f746eea
Update README.md
AndrewSazonov Oct 4, 2021
4f33ee5
Write all packages
wardsimon Oct 4, 2021
e11ad79
Add PR validation (needs labels)
wardsimon Oct 5, 2021
4751083
Add more branch protection stuff
wardsimon Oct 5, 2021
8f5cc14
Add documentation label
wardsimon Oct 5, 2021
56bacd3
Add the ability to launch examples on Binder (#12)
wardsimon Oct 5, 2021
44c3c00
Switch from `matplotlib` to `bokeh` in notebooks
AndrewSazonov Oct 6, 2021
0779668
Update requirements to use `bokeh` instead of `matplotlib`
AndrewSazonov Oct 6, 2021
94d40fb
Add links to non-interactive preview for notebooks
AndrewSazonov Oct 6, 2021
60e68ff
Fix import `easyDiffractionLib`
AndrewSazonov Oct 6, 2021
2471742
Update notebooks
AndrewSazonov Oct 6, 2021
b12a6cc
Update notebook
AndrewSazonov Oct 7, 2021
491bdd9
Update postBuild
wardsimon Oct 11, 2021
bcf107f
Update Simulation.ipynb
wardsimon Oct 11, 2021
3e99825
Update notebooks
wardsimon Oct 11, 2021
792089a
Add patch to autobuild (fix pypi arguments)
wardsimon Oct 11, 2021
966ec09
Create pypi_publish.yml
wardsimon Oct 11, 2021
c8ba665
Modified mp_mc branch with pathos multiprocessing commented out
rozyczko Nov 11, 2021
b7ef004
Merge branch 'develop' into multiphase
rozyczko Nov 11, 2021
be26f02
Added convencience methods for single phase profiles
rozyczko Nov 18, 2021
2644fae
Redefine additional_data['components'] with scaled values
rozyczko Nov 19, 2021
c7a6fc5
typo in toml
rozyczko Nov 20, 2021
d28e7d2
Implement multiphase with CFML
wardsimon Nov 26, 2021
5ff10ac
More CFML multiphase changes
wardsimon Nov 29, 2021
717a759
Fix memory issues again
wardsimon Nov 29, 2021
eefe821
Fix spacegroup errors for multiphase
wardsimon Dec 2, 2021
9d58010
Add support for the multiple HKL sets
AndrewSazonov Dec 10, 2021
ce2c833
x_array is unnecessary for cryspy - hkl has already been calculated in
rozyczko Dec 13, 2021
97a8a31
Fix for getting HKL's
wardsimon Jan 19, 2022
9dfd6b8
Use easyCrystallography
wardsimon Jan 19, 2022
50b8779
Added a multiphase fitting example
rozyczko Jan 19, 2022
41220e6
Merge branch 'multiphase' of https://github.com/easyScience/easyDiffr…
rozyczko Jan 19, 2022
978535e
Merge remote-tracking branch 'origin/easyCrystallography' into releas…
rozyczko Jan 20, 2022
4b0f77a
fix a "typo".
rozyczko Jan 21, 2022
70a478e
fixed method signatures.
rozyczko Jan 26, 2022
654560d
Merge branch 'develop' into release-0.8.3
rozyczko Feb 1, 2022
ee44d4a
Update requirements
rozyczko Feb 1, 2022
da41bb9
Test pre-release branch of easyCore
rozyczko Feb 1, 2022
b6ae64e
Updated copyright year
rozyczko Feb 2, 2022
38b5984
Try to use the release version of easyCore
rozyczko Feb 2, 2022
8b55434
Merge branch 'master' into develop
rozyczko Feb 2, 2022
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32 changes: 32 additions & 0 deletions .github/workflows/pypi_publish.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,32 @@
# This workflows will upload a Python Package using Twine when a release is created
# For more information see: https://help.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions#publishing-to-package-registries

name: Upload Python Package

on:
push:
branches: [ master ]

jobs:
deploy:

runs-on: ubuntu-latest

steps:
- uses: actions/checkout@v2
- name: Set up Python
uses: actions/setup-python@v2
with:
python-version: '3.8'
- uses: Gr1N/setup-poetry@v4
- name: Install dependencies
run: |
python -m pip install --upgrade pip
poetry update
- name: Build
run: |
poetry build
- name: Publish distribution 📦 to PyPI
uses: pypa/gh-action-pypi-publish@master
with:
password: ${{ secrets.PYPI_PASSWORD }}
2 changes: 1 addition & 1 deletion LICENSE
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
BSD 3-Clause License

Copyright (c) 2021, European Spallation Source
Copyright (c) 2021-2022, European Spallation Source
All rights reserved.

Redistribution and use in source and binary forms, with or without
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2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
# [![Unit Tests][20]][21] ![Release][31] [![Downloads][70]][71] [![Lines of code][81]](<>) [![Total lines][80]](<>) [![Files][82]](<>) [![License][50]][51] [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/easyScience/easyDiffractionLib/master)
# [![Unit Tests][20]][21] ![Release][31] [![Downloads][70]][71] [![Lines of code][81]](<>) [![Total lines][80]](<>) [![Files][82]](<>) [![License][50]][51] [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/easyScience/easyDiffractionLib/develop)


<img height="80"><img src="https://raw.githubusercontent.com/easyScience/easyDiffractionApp/master/resources/images/ed_logo.svg" height="65">
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