update quip pointer · libAtoms/quippy-wheels@36e0a6d

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update quip pointer

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jameskermode committed Feb 15, 2022

1 parent 61cebdb commit 36e0a6d

QUIP

Submodule QUIP updated 36 files

+23 −3		.github/workflows/Build.yml
+29 −0		.github/workflows/Makefile.openmpi+openmp.inc
+16 −0		CITATION.cff
+60 −5		README.md
+46 −0		arch/Makefile.archer2
+43 −0		arch/Makefile.linux_x86_64_gfortran_Sulis
+51 −0		arch/Makefile.linux_x86_64_gfortran_Sulis_openmp
+50 −0		arch/Makefile.linux_x86_64_gfortran_Sulis_openmpi
+55 −0		arch/Makefile.linux_x86_64_gfortran_openmpi+openmp
+60 −0		arch/Makefile.linux_x86_64_ifort_icc_avon_intelmpi
+34 −0		bin/gap_prepare_sparsex_input.py
+4 −0		docker/Dockerfile
+1 −3		quippy/KIND_MAP
+5 −2		quippy/Makefile
+16 −7		quippy/quippy/descriptors.py
+16 −8		share/Parameters/ip.parms.RS.xml
+2 −0		src/FilePot_drivers/vasp_driver.f95
+1 −1		src/GAP
+1 −0		src/Potentials/IPModel_GAP.f95
+119 −55		src/Potentials/IPModel_RS.f95
+2 −2		src/Potentials/IPModel_vdW.f95
+2 −2		src/libAtoms/CInOutput.f95
+20 −16		src/libAtoms/Connection.f95
+0 −14		src/libAtoms/Dictionary.f95
+1 −1		src/libAtoms/DomainDecomposition.f95
+2 −0		src/libAtoms/ExtendableStr.f95
+1 −0		src/libAtoms/Makefile
+41 −31		src/libAtoms/Matrix.f95
+111 −31		src/libAtoms/System.f95
+24 −0		src/libAtoms/kind_module.f95
+43 −19		src/libAtoms/linearalgebra.f95
+1 −1		tests/Makefile
+163,000 −0		tests/si_gap_fit_sparseX.inp
+501 −501		tests/si_gap_fit_test.json
+84 −31		tests/test_gapfit.py
+5 −2		tests/test_pot.py

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