diff --git a/GITHUB.md b/GITHUB.md index 02836a37..cee4cc8c 100644 --- a/GITHUB.md +++ b/GITHUB.md @@ -2,20 +2,23 @@ GitHub Branches =============== master: - The current up-to-date working branch, that users download It should - only contain the latest release and bug fixes. + The current up-to-date working branch, that users download. It should + only contain the latest stable release and bug fixes. -develop-lcpq: - Toulouse development branch - -develop-lct: - Paris development branch - -develop: +dev: It is a fork of the *master* branch with new developments that will be merged in the *master* branch for the next release. Other development branches should be merged on this one. +bugfix: + A fork of the *master* on which the bug fixes are made. + +dev-lcpq: + Toulouse development branch + +dev-lct: + Paris development branch + gh-pages: This is an independent branch, containing only the web site of QP2. diff --git a/INSTALL.rst b/INSTALL.rst index 825c0c4d..979c8edd 100644 --- a/INSTALL.rst +++ b/INSTALL.rst @@ -328,7 +328,7 @@ OCaml echo ${QP_ROOT}/bin ${QP_ROOT}/external/opam_installer.sh --no-backup --fresh - You the :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin` + The :command:`opam` command can be installed in the :file:`${QP_ROOT}/bin` directory. To do this, take the output of ``echo ${QP_ROOT}/bin`` and use it as an answer to where :command:`opam` should be installed. @@ -337,7 +337,14 @@ OCaml .. code:: bash - opam init --disable-sandboxing --comp=4.07.0 + opam init --comp=4.07.1 + eval `${QP_ROOT}/bin/opam env` + + If the installation fails because of bwrap, you can initialize opam using: + + .. code:: bash + + opam init --disable-sandboxing --comp=4.07.1 eval `${QP_ROOT}/bin/opam env` * Install the required external OCaml libraries diff --git a/README.md b/README.md index e7fab0c9..3349f561 100644 --- a/README.md +++ b/README.md @@ -5,7 +5,7 @@ [*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\ 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\ -J. Chem. Theory Comput., 15:6, 3591--3609, (2019)\ +[J. Chem. Theory Comput. 2019, 15, 6, 3591-3609](https://doi.org/10.1021/acs.jctc.9b00176)\ https://arxiv.org/abs/1902.08154 ``` diff --git a/configure b/configure index c3ff8942..98641633 100755 --- a/configure +++ b/configure @@ -303,23 +303,31 @@ EOF rm ${QP_ROOT}/external/opam_installer.sh source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true - ${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing + opam switch create ocaml-base-compiler.4.07.1 + opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing - eval $(${QP_ROOT}/bin/opam env) + eval $(opam env) opam install -y ${OCAML_PACKAGES} || exit 1 + else # Conventional commands execute << EOF chmod +x "\${QP_ROOT}"/external/opam_installer.sh "\${QP_ROOT}"/external/opam_installer.sh --no-backup +EOF + execute << EOF rm --force \${QP_ROOT}/bin/opam export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam} echo \${QP_ROOT}/bin \ | sh \${QP_ROOT}/external/opam_installer.sh - rm \${QP_ROOT}/external/opam_installer.sh - source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true - \${QP_ROOT}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing - eval \$(\${QP_ROOT}/bin/opam env) +EOF + rm \${QP_ROOT}/external/opam_installer.sh + source \${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true + opam switch create ocaml-base-compiler.4.07.1 || exit 1 + opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing + eval $(opam env) +EOF + execute << EOF opam install -y \${OCAML_PACKAGES} || exit 1 EOF fi diff --git a/src/utils/c_funcs.c b/src/utils/c_funcs.c new file mode 100644 index 00000000..5b7035fb --- /dev/null +++ b/src/utils/c_funcs.c @@ -0,0 +1,6 @@ +#include + +void usleep_c(int s) +{ + usleep((useconds_t) s); +} diff --git a/src/utils/c_functions.f90 b/src/utils/c_functions.f90 index 32bd5005..425aafd6 100644 --- a/src/utils/c_functions.f90 +++ b/src/utils/c_functions.f90 @@ -2,7 +2,7 @@ module c_functions use iso_c_binding interface - subroutine usleep_c(us) bind (C,name="usleep") + subroutine usleep_c(us) bind (C,name="usleep_c") use iso_c_binding integer(c_int), value :: us end subroutine usleep_c @@ -15,5 +15,7 @@ subroutine usleep(us) use iso_c_binding implicit none integer, intent(in) :: us - call usleep_c(int(us,c_int)) + integer(c_int) :: u + u = us + call usleep_c(u) end