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theochem
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procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
https://procrustes.qcdevs.org/
GNU General Public License v3.0
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Support Weight Matrices
#202
PaulWAyers
opened
11 months ago
0
Clean up `psdp` docstrings
#201
FanwangM
opened
1 year ago
1
PSDP Algorithms
#198
abhishekmittal15
closed
1 year ago
9
pinv2 deprecated
#197
dannyrichy
opened
1 year ago
12
Another round of code review for GSoC
#196
FanwangM
opened
1 year ago
1
OptPSDP (Spectral Gradient Projection Method for PSDP)
#195
banrovegrie
closed
1 year ago
10
More algorithms on `PSDP`
#194
FanwangM
closed
1 year ago
18
Fix failing testing by using X64 architecture
#193
FanwangM
closed
1 year ago
1
Clarify quickstart notebook re translation/scaling
#192
PaulWAyers
closed
1 year ago
1
Fix test error parameters
#191
banrovegrie
opened
1 year ago
4
Failing testing, `test_psdp_woodgate_non_full_rank`
#190
FanwangM
opened
1 year ago
11
Update the summary table when #98 is done
#188
FanwangM
opened
1 year ago
0
Peng's Algorithm (updated PR)
#187
banrovegrie
closed
1 year ago
5
Add `pdsp` to documentation
#186
FanwangM
opened
1 year ago
7
Add information about translation and scaling
#185
FanwangM
closed
1 year ago
1
Add `codecov` coverage badge
#184
FanwangM
closed
1 year ago
1
Fix coverage report
#183
FanwangM
closed
1 year ago
1
Add `CodeCov` in CI
#182
FanwangM
closed
1 year ago
1
Add CodeCov configuration yaml file
#181
FanwangM
closed
1 year ago
1
Peng Algorithm
#180
banrovegrie
closed
1 year ago
9
Combine Python version readme badges and remove code fence indentation
#177
janosh
closed
1 year ago
0
Remove deprecated `pinv2` function in `scipy`
#176
FanwangM
closed
1 year ago
1
Add information about translation and scaling (#166)
#175
FanwangM
closed
1 year ago
2
Deprecated `pinv2` function in `scipy.linalg`
#174
FanwangM
closed
1 year ago
2
Testing for PSDP
#173
banrovegrie
closed
1 year ago
8
translation, scling, weighting for positive semi-definite Procrustes problem
#172
FanwangM
closed
1 year ago
2
PSDP: Woodgate Algorithm
#170
banrovegrie
closed
2 years ago
21
PSDP: Woodgate algorithm
#169
banrovegrie
closed
2 years ago
7
Add py3.10 support
#168
FanwangM
closed
2 years ago
0
Add support of 1D, 2D and 3D molecular structures
#167
FanwangM
opened
2 years ago
3
Would be nice to have the used scaling and translation returned in the answer
#166
esoinila
closed
1 year ago
9
Add "__all__" for different modules
#165
FanwangM
closed
2 years ago
0
Add Python 3.10 testing environment
#164
FanwangM
closed
2 years ago
0
Update citation link
#163
FanwangM
closed
2 years ago
0
Add `CITATION.cff` to enable automatic citation style generation
#162
FanwangM
closed
2 years ago
0
Update citation information
#161
FanwangM
closed
2 years ago
0
Update github pages w.r.t. notebook changes
#160
FanwangM
closed
2 years ago
0
Update `conda install` command line
#159
FanwangM
closed
2 years ago
0
Fix input file download and `nbsphinx` rendering
#158
FanwangM
closed
2 years ago
0
Fix buffer overflow vulnerability in NumPy 1.9.x
#157
FanwangM
closed
2 years ago
0
Undo changes to ci_rob.yml
#156
FarnazH
closed
2 years ago
0
Fix missing title of API documentation
#155
FanwangM
closed
2 years ago
0
Fix missing title of Procrustes API html files
#154
FanwangM
closed
2 years ago
0
Fix typo introduced in the title
#153
FanwangM
closed
2 years ago
0
Update documentation website url
#152
FanwangM
closed
2 years ago
0
Add jupyter notebooks for download
#151
FanwangM
closed
2 years ago
0
Add .nojekyll
#150
FanwangM
closed
2 years ago
0
Add initial html builds
#149
FanwangM
closed
2 years ago
0
Update time stamp: 2021 --> 2022
#148
FanwangM
closed
2 years ago
0
Web Site
#147
PaulWAyers
closed
2 years ago
2
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