8000 Preparing for a new main release by rartino · Pull Request #62 · httk/httk · GitHub
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Preparing for a new main release #62

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@rartino rartino commented Jun 17, 2025

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rartino and others added 30 commits October 27, 2020 14:26
@rartino
Fix unicode issues between python2 and 3
0f82cff
@rartino
Add features from python-optimade-server; separate out webserver into…
8faa015 
… own file in httkweb
@rartino
Optimade support
8c5e068
@rartino
Make sure configued baseurl is used
156f426
@rartino
Further baseurl adjustments
e98fbbb
@rartino
Make sure there is a provider
56d39a9
@rartino
Fix bug that prevented access through versioned endpoint.
fee302f
@rartino
Implement LENGTH and cleanup of optimade_filter_to_httk.py
808f67f
@rartino
Fixes for optimade; handle 'not x has y'-type filters
af11c66
@rartino
Optimade bugfix: not HAS ALL X (also invoked by not HAS X) still eval…
80b30b8 
…uated incorrectly
@rartino
OPTIMADE: return better meta info on errors
56abd72
@rartino
OPTIMADE: handle unknown values according to OPTIMADE specification
64ee853
@rartino
OPTIMADE bugfix: HAS ONLY with unknown external identifier failed wit…
4d4fec5 
…h SQL error
@rartino
OPTIMADE bugfix: response format on info endpoint
baa26e2
@rartino
OPTIMADE fixes for unknown response_fields and hack to get id numbers…
c00b298 
… to work consistently
@rartino
OPTIMADE: fix single entry return format
0f861fe
@rartino
OPTIMADE: fix broken next links
0f9836a
@rartino
Fix issue with cif reading in some corner cases, e.g., empty loop
fdade9b
@rartino
OPTIMADE: Support for missing string operators, fixes to various smal…
9ff865d 
…l queries
@rartino
OPTIMADE: bugfix handle constant comparisons also in Python 2.7
b44be79
@rartino
OPTIMADE: remove debug printouts
b7979f2
@rartino
OPTIMADE bugfix: handle versions endpoint correctly
49ac206
@rartino
OPTIMADE: implement sensible SQL paging
b97e328
@rartino
OPTIMADE: change response code to 404 on non-existing endpoints to sa…
adec91f 
…tisfy validator (possibly validator bug?).
@rartino
OPTIMADE: fix bug with structure_features HAS comparisons. Closes #32
6598792
@hpleva
Fix Python3 bugs in Tutorial step6_part4.py
fb282df
@rartino
Merge pull request #35 from hpleva/devel
f9f7bdc 
Fix Python3 bugs in Tutorial step6_part4.py (devel)
@rartino
Fix bug where some internal representations of structure were unexpec…
aac2327 
…tedly replaced
@rartino
Do not break on unit cells with negative determinant
72093ec
@GabrielREPersson
Update vasptools.sh
737dcc4 
fixed so that a user set value of MAGMOM can be used.
rartino and others added 30 commits May 27, 2025 23:33
@rartino
Fix tests
f9c687c
@rartino
Update test config
80cfcb5
@rartino
Add alternative testsuites
591929f
Add wavefunction object properties
4da3074
Fix erronous read of non-gamma single k-point
1fa8e24
Add minimal wavefunction example files; Add wavefunction read examples
45d0ae2
Add minimal wavecar read/write examples
59c2af7
Fix issues with incorrect header info in wavecar copy/write functions
9cc938f
Fix file write opening file before input checks
390f186
fix overlap normalization and phase error
e785632
Add wavecar conversion example and testing
fd275d4
small documentation brushup
50d42e0
@rartino
Python 2.7 tests
72dfb32
@rartino
Merge fill cell fix
a8eab32
@rartino
Tests of the redesigned tests now passes for py 2.7, py 3.8, 3.9, 3.1…
923381d 
…0, 3.11, 3.12, and 3.13
@rartino
Adjustment of requirements to work with uv
4a1a39b
@rartino
Add Tests/tmp to the repo
2d027c2
@rartino
Clean up Makefile, add targets for venv helpers
5769249
@rartino
Fix CI tests
e02ec7c
@rartino
Create ci.yaml
81d8c03
@rartino
Update README.rst
9515db4
@rartino
Fix bug in ci.yaml
170c458
@rartino
Fix flake8 CI errors
cb23e12
@rartino
Fix ht.instatiate errors in CI
7410f69
@rartino
Fix CI workflow
eefe034
@rartino
Fix CI workflow
68842ee
@rartino
Fix CI workflow
abd58ec
@oscarlindbul
Merge branch 'devel' into wavefunction_support
9b63cc6
@rartino
Fix CI workflow
a6b4f6b
@rartino
Merge pull request #61 from oscarlindbul/wavefunction_support
85638db 
Wavefunction support
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6 participants
@rartino @hpleva @GabrielREPersson @j-euler @Abhivega @oscarlindbul
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