update QUIP to include gap_fit tests · libAtoms/quippy-wheels@8837daf

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update QUIP to include gap_fit tests

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jameskermode committed Jun 18, 2021

1 parent 4c1fe41 commit 8837daf

+7 −2		.github/workflows/Build.yml
+2 −2		.github/workflows/Makefile.inc
+1,048 −0		doc/Tutorials/CCP5-June-2021.ipynb
+27,755 −0		doc/Tutorials/TB_params.xml
+2 −1		doc/Tutorials/TS_params.xml
+ −		doc/Tutorials/WCPM_logo_text.png
+ −		doc/Tutorials/ase-calculators.png
+ −		doc/Tutorials/f90wrap.png
+1 −0		doc/Tutorials/hybrid.png
+2 −1		doc/Tutorials/index.rst
+ −		doc/Tutorials/multiscale.png
+7 −0		doc/Tutorials/overview.rst
+29 −0		doc/Tutorials/quip_lammps_example.sh
+ −		doc/Tutorials/scipy-stack.png
+78 −0		doc/Tutorials/silicon_input_file.lmp
+2 −2		doc/Tutorials/surface-energy.sh
+ −		doc/Tutorials/warwick-logo.png
+4 −1		quippy/Makefile
+1,006 −0		tests/si_gap_fit_test.json
+85 −0		tests/test_gapfit.py
+2,677 −0		tests/train_sub4.xyz