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https://github.com/QuantumPackage/qp2.git
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Updated dependencies + configure single branch
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commit
70726f73ab
16
configure
vendored
16
configure
vendored
@ -20,18 +20,6 @@ git submodule update
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ARCHITECTURE=$(uname -m)
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cd ${QP_ROOT}/external/qp2-dependencies
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echo "Architecture: $ARCHITECTURE"
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case $ARCHITECTURE in
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aarch64)
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git checkout arm64
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;;
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x86_64)
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git checkout x86
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;;
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*)
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echo "Unknown architecture. Using x86_64."
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git checkout x86
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;;
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esac
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cd ${QP_ROOT}
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@ -209,7 +197,7 @@ for PACKAGE in ${PACKAGES} ; do
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execute << EOF
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rm -f "\${QP_ROOT}"/bin/ninja
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/ninja.tar.gz
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tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
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mv ninja "\${QP_ROOT}"/bin/
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EOF
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@ -256,7 +244,7 @@ EOF
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source "${QP_ROOT}"/quantum_package.rc
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rm -rf "${QP_ROOT}"/external/opampack
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cd "${QP_ROOT}"/external/
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tar --gunzip --extract --file qp2-dependencies/opampack.tar.gz
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tar --gunzip --extract --file qp2-dependencies/${ARCHITECTURE}/opampack.tar.gz
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cd "${QP_ROOT}"/external/opampack
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./install.sh
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export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot
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2
external/ezfio
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2
external/ezfio
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@ -1 +1 @@
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Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
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Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93
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2
external/irpf90
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2
external/irpf90
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@ -1 +1 @@
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Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271
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Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102
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2
external/qp2-dependencies
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2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8
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Subproject commit b8cd5815bce14c9b880e3c5ea3d5fc2652f5955c
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@ -84,7 +84,7 @@ end = struct
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Ezfio.get_nuclei_nucl_coord()
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|> Ezfio.flattened_ezfio
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in
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let zero = Point3d.of_string Units.Bohr "0. 0. 0." in
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let zero = Point3d.of_string ~units:Units.Bohr "0. 0. 0." in
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let result = Array.make nucl_num zero in
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for i=0 to (nucl_num-1)
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do
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@ -218,7 +218,7 @@ Nuclear coordinates in xyz format (Angstroms) ::
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and lines = Array.of_list lines
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in
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List.init (Nucl_number.to_int nucl_num) (fun i ->
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Atom.of_string Units.Angstrom lines.(i))
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Atom.of_string ~units:Units.Angstrom lines.(i))
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end
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| _ -> failwith "Error in xyz format"
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in
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