Added travis.cfg

config/travis.cfg

@@ -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 
+

tests/bats/cassd.bats

@@ -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
 }
 

tests/bats/foboci.bats

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

tests/bats/hf.bats

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

tests/bats/mrcepa0.bats

@@ -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
 }