diff --git a/TODO b/TODO index d3c62654..33d47341 100644 --- a/TODO +++ b/TODO @@ -42,3 +42,14 @@ # EZFIO sans fork Refaire les benchmarks + +# Commande qp avec completion dans le shell +* qp set => ezfio set +* qp get => ezfio get +* qp run => qp_run +* qp srun => qp_run +* qp mpirun => qp_run +* qp edit => qp_edit +* qp set_mo_class => qp_set_mo_class +* qp set_frozen_core => qp_set_frozen_core + diff --git a/quantum_package.rc.default b/quantum_package.rc.default index cdf260fa..c94ec552 100644 --- a/quantum_package.rc.default +++ b/quantum_package.rc.default @@ -25,6 +25,11 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib:"$ export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) +function qp() { + ezfio $@ +} + +# EZFIO completion if [[ $SHELL == "/bin/bash" ]] ; then if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then source ${QP_EZFIO}/Bash/ezfio.sh @@ -33,6 +38,7 @@ if [[ $SHELL == "/bin/bash" ]] ; then fi fi + #### END Don't modify diff --git a/scripts/qp_mpirun b/scripts/qp_mpirun index ea82c302..aace953a 100755 --- a/scripts/qp_mpirun +++ b/scripts/qp_mpirun @@ -49,7 +49,7 @@ fi # Check if the integrals can be read source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh ezfio set_file $INPUT -RW=$(ezfio get integrals_bielec disk_access_mo_integrals) +RW=$(ezfio set mo_two_e_ints io_mo_two_e_integrals) if [[ $RW != Read ]] then echo " @@ -60,7 +60,7 @@ Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running - qp_run Four_idx_transform $INPUT + qp_run four_idx_transform $INPUT as a single-node job before re-submitting the current job. diff --git a/scripts/qp_srun b/scripts/qp_srun index d78bc960..f9144b25 100755 --- a/scripts/qp_srun +++ b/scripts/qp_srun @@ -49,7 +49,7 @@ fi # Check if the integrals can be read source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh ezfio set_file $INPUT -RW=$(ezfio get integrals_bielec disk_access_mo_integrals) +RW=$(ezfio get mo_two_e_ints io_mo_two_e_integrals) if [[ $RW != Read ]] then echo " @@ -60,7 +60,7 @@ Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running - qp_run Four_idx_transform $INPUT + qp_run four_idx_transform $INPUT as a single-node job before re-submitting the current job.