LCPQ/qp2
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Updated dependencies + configure single branch

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This commit is contained in:
Anthony Scemama 2023-02-08 13:30:59 +01:00
commit 70726f73ab
5 changed files with 7 additions and 19 deletions
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16
configure vendored
View File

@ -20,18 +20,6 @@ git submodule update
ARCHITECTURE=$(uname -m) ARCHITECTURE=$(uname -m)
cd ${QP_ROOT}/external/qp2-dependencies cd ${QP_ROOT}/external/qp2-dependencies
echo "Architecture: $ARCHITECTURE" echo "Architecture: $ARCHITECTURE"
case $ARCHITECTURE in
aarch64)
git checkout arm64
;;
x86_64)
git checkout x86
;;
*)
echo "Unknown architecture. Using x86_64."
git checkout x86
;;
esac
cd ${QP_ROOT} cd ${QP_ROOT}
@ -209,7 +197,7 @@ for PACKAGE in ${PACKAGES} ; do
execute << EOF execute << EOF
rm -f "\${QP_ROOT}"/bin/ninja rm -f "\${QP_ROOT}"/bin/ninja
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/ninja.tar.gz tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
mv ninja "\${QP_ROOT}"/bin/ mv ninja "\${QP_ROOT}"/bin/
EOF EOF
@ -256,7 +244,7 @@ EOF
source "${QP_ROOT}"/quantum_package.rc source "${QP_ROOT}"/quantum_package.rc
rm -rf "${QP_ROOT}"/external/opampack rm -rf "${QP_ROOT}"/external/opampack
cd "${QP_ROOT}"/external/ cd "${QP_ROOT}"/external/
tar --gunzip --extract --file qp2-dependencies/opampack.tar.gz tar --gunzip --extract --file qp2-dependencies/${ARCHITECTURE}/opampack.tar.gz
cd "${QP_ROOT}"/external/opampack cd "${QP_ROOT}"/external/opampack
./install.sh ./install.sh
export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot

2
external/ezfio vendored

@ -1 +1 @@
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c Subproject commit d5805497fa0ef30e70e055cde1ecec2963303e93

2
external/irpf90 vendored

@ -1 +1 @@
Subproject commit 33ca5e1018f3bbb5e695e6ee558f5dac0753b271 Subproject commit 0007f72f677fe7d61c5e1ed461882cb239517102

2
external/qp2-dependencies vendored

@ -1 +1 @@
Subproject commit f40bde0925808bbec0424b57bfcef1b26473a1c8 Subproject commit b8cd5815bce14c9b880e3c5ea3d5fc2652f5955c

4
ocaml/Input_nuclei_by_hand.ml
View File

@ -84,7 +84,7 @@ end = struct
Ezfio.get_nuclei_nucl_coord() Ezfio.get_nuclei_nucl_coord()
|> Ezfio.flattened_ezfio |> Ezfio.flattened_ezfio
in in
let zero = Point3d.of_string Units.Bohr "0. 0. 0." in let zero = Point3d.of_string ~units:Units.Bohr "0. 0. 0." in
let result = Array.make nucl_num zero in let result = Array.make nucl_num zero in
for i=0 to (nucl_num-1) for i=0 to (nucl_num-1)
do do
@ -218,7 +218,7 @@ Nuclear coordinates in xyz format (Angstroms) ::
and lines = Array.of_list lines and lines = Array.of_list lines
in in
List.init (Nucl_number.to_int nucl_num) (fun i -> List.init (Nucl_number.to_int nucl_num) (fun i ->
Atom.of_string Units.Angstrom lines.(i)) Atom.of_string ~units:Units.Angstrom lines.(i))
end end
| _ -> failwith "Error in xyz format" | _ -> failwith "Error in xyz format"
in in