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Merge branch 'master' into dev
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21
GITHUB.md
21
GITHUB.md
@ -2,20 +2,23 @@ GitHub Branches
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===============
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master:
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The current up-to-date working branch, that users download It should
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only contain the latest release and bug fixes.
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The current up-to-date working branch, that users download. It should
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only contain the latest stable release and bug fixes.
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develop-lcpq:
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Toulouse development branch
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develop-lct:
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Paris development branch
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develop:
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dev:
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It is a fork of the *master* branch with new developments that will be
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merged in the *master* branch for the next release. Other development
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branches should be merged on this one.
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bugfix:
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A fork of the *master* on which the bug fixes are made.
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dev-lcpq:
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Toulouse development branch
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dev-lct:
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Paris development branch
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gh-pages:
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This is an independent branch, containing only the web site of QP2.
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11
INSTALL.rst
11
INSTALL.rst
@ -328,7 +328,7 @@ OCaml
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echo ${QP_ROOT}/bin
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${QP_ROOT}/external/opam_installer.sh --no-backup --fresh
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You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
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The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin`
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directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and
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use it as an answer to where :command:`opam` should be installed.
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@ -337,7 +337,14 @@ OCaml
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.. code:: bash
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opam init --disable-sandboxing --comp=4.07.0
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opam init --comp=4.07.1
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eval `${QP_ROOT}/bin/opam env`
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If the installation fails because of bwrap, you can initialize opam using:
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.. code:: bash
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opam init --disable-sandboxing --comp=4.07.1
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eval `${QP_ROOT}/bin/opam env`
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* Install the required external OCaml libraries
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@ -5,7 +5,7 @@
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[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
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Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
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J. Chem. Theory Comput., 15:6, 3591--3609, (2019)\
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[J. Chem. Theory Comput. 2019, 15, 6, 3591-3609](https://doi.org/10.1021/acs.jctc.9b00176)\
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https://arxiv.org/abs/1902.08154
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```
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20
configure
vendored
20
configure
vendored
@ -303,23 +303,31 @@ EOF
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rm ${QP_ROOT}/external/opam_installer.sh
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
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opam switch create ocaml-base-compiler.4.07.1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(${QP_ROOT}/bin/opam env)
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eval $(opam env)
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opam install -y ${OCAML_PACKAGES} || exit 1
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else
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# Conventional commands
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execute << EOF
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chmod +x "\${QP_ROOT}"/external/opam_installer.sh
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"\${QP_ROOT}"/external/opam_installer.sh --no-backup
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EOF
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execute << EOF
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rm --force \${QP_ROOT}/bin/opam
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export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
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echo \${QP_ROOT}/bin \
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| sh \${QP_ROOT}/external/opam_installer.sh
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rm \${QP_ROOT}/external/opam_installer.sh
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source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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\${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
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eval \$(\${QP_ROOT}/bin/opam env)
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EOF
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rm \${QP_ROOT}/external/opam_installer.sh
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source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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opam switch create ocaml-base-compiler.4.07.1 || exit 1
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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EOF
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execute << EOF
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opam install -y \${OCAML_PACKAGES} || exit 1
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EOF
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fi
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6
src/utils/c_funcs.c
Normal file
6
src/utils/c_funcs.c
Normal file
@ -0,0 +1,6 @@
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#include <unistd.h>
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void usleep_c(int s)
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{
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usleep((useconds_t) s);
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}
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@ -2,7 +2,7 @@ module c_functions
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use iso_c_binding
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interface
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subroutine usleep_c(us) bind (C,name="usleep")
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subroutine usleep_c(us) bind (C,name="usleep_c")
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use iso_c_binding
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integer(c_int), value :: us
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end subroutine usleep_c
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@ -15,5 +15,7 @@ subroutine usleep(us)
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use iso_c_binding
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implicit none
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integer, intent(in) :: us
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call usleep_c(int(us,c_int))
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integer(c_int) :: u
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u = us
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call usleep_c(u)
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end
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