LCPQ/quantum_package
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Updated scripts

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This commit is contained in:
Anthony Scemama 2019-01-08 18:16:50 +01:00
parent 62f0d2fc52
commit bca983cd84
4 changed files with 21 additions and 4 deletions
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11
TODO
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@ -42,3 +42,14 @@
# EZFIO sans fork # EZFIO sans fork
Refaire les benchmarks 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

6
quantum_package.rc.default
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@ -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:"${QP_ROOT}"/lib64) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
function qp() {
ezfio $@
}
# EZFIO completion
if [[ $SHELL == "/bin/bash" ]] ; then if [[ $SHELL == "/bin/bash" ]] ; then
if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then if [[ -f ${QP_EZFIO}/Bash/ezfio.sh ]]; then
source ${QP_EZFIO}/Bash/ezfio.sh source ${QP_EZFIO}/Bash/ezfio.sh
@ -33,6 +38,7 @@ if [[ $SHELL == "/bin/bash" ]] ; then
fi fi
fi fi
#### END Don't modify #### END Don't modify

4
scripts/qp_mpirun
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@ -49,7 +49,7 @@ fi
# Check if the integrals can be read # Check if the integrals can be read
source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
ezfio set_file $INPUT 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 ]] if [[ $RW != Read ]]
then then
echo " 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 If the 4-index transformation takes time, you may consider
killing this job and running 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. as a single-node job before re-submitting the current job.

4
scripts/qp_srun
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@ -49,7 +49,7 @@ fi
# Check if the integrals can be read # Check if the integrals can be read
source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh source ${QP_ROOT}/external/ezfio/Bash/ezfio.sh
ezfio set_file $INPUT 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 ]] if [[ $RW != Read ]]
then then
echo " 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 If the 4-index transformation takes time, you may consider
killing this job and running 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. as a single-node job before re-submitting the current job.