LCPQ
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quantum_package
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Added travis.cfg

This commit is contained in:
Anthony Scemama 2016-11-14 20:07:04 +01:00
parent 2b86f75527
commit 2b6a0b6c65
5 changed files with 78 additions and 16 deletions
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62
config/travis.cfg Normal file
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@ -0,0 +1,62 @@
# Common flags
##############
#
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
# -I . : Include the curent directory (Mandatory)
#
# --ninja : Allow the utilisation of ninja. (Mandatory)
# --align=32 : Align all provided arrays on a 32-byte boundary
#
#
[COMMON]
FC : gfortran -ffree-line-length-none -I . -g
LAPACK_LIB : -llapack -lblas
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 1 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
# It also enables optimizations that are not valid
# for all standard-compliant programs. It turns on
# -ffast-math and the Fortran-specific
# -fno-protect-parens and -fstack-arrays.
[OPT]
FCFLAGS : -Ofast -march=native
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -Ofast
# Debugging flags
#################
#
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
#
[DEBUG]
FCFLAGS : -fcheck=all -g
# OpenMP flags
#################
#
[OPENMP]
FC : -fopenmp
IRPF90_FLAGS : --openmp

2
tests/bats/cassd.bats
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@ -12,6 +12,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
qp_set_mo_class $INPUT -core "[1]" -inact "[2,5]" -act "[3,4,6,7]" -virt "[8-24]"
qp_run cassd_zmq $INPUT
energy="$(ezfio get cas_sd_zmq energy)"
eq $energy -76.2221338928418 1.E-5
eq $energy -76.2219518185432 1.E-5
}

8
tests/bats/foboci.bats
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@ -19,9 +19,9 @@ function run_all_1h_1p() {
#=== DHNO
#@test "all_1h_1p DHNO chipman-dzp" {
# qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
# run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
#}
@test "all_1h_1p DHNO chipman-dzp" {
qp_set_mo_class -inact "[1-8]" -act "[9]" -virt "[10-64]" dhno.ezfio
run_all_1h_1p dhno.ezfio 10000 0.0000000001 -130.4466283766202
}

14
tests/bats/hf.bats
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@ -23,13 +23,13 @@ function run_HF() {
#=== DHNO
#@test "init DHNO chipman-dzp" {
# run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
#}
#
#@test "SCF DHNO chipman-dzp" {
# run_HF dhno.ezfio -130.4278777822
#}
@test "init DHNO chipman-dzp" {
run_init dhno.xyz "-b chipman-dzp -m 2" dhno.ezfio
}
@test "SCF DHNO chipman-dzp" {
run_HF dhno.ezfio -130.4278777822
}
#=== HBO
@test "init HBO STO-3G" {

8
tests/bats/mrcepa0.bats
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@ -16,7 +16,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22903276183061 1.e-4
eq $energy -76.22880979516251 1.e-4
}
@test "MRCC H2O cc-pVDZ" {
@ -33,7 +33,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22899302846875 1.e-4
eq $energy -76.22879934337525 1.e-4
}
@test "MRSC2 H2O cc-pVDZ" {
@ -49,7 +49,7 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.22647345292708 1.e-4
eq $energy -76.2262119300426 1.e-4
}
@test "MRCEPA0 H2O cc-pVDZ" {
@ -65,6 +65,6 @@ source $QP_ROOT/tests/bats/common.bats.sh
ezfio set mrcepa0 n_it_max_dressed_ci 3
qp_run $EXE $INPUT
energy="$(ezfio get mrcepa0 energy)"
eq $energy -76.231997363623 1.e-4
eq $energy -76.2315759851904 1.e-4
}