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QPACKAGE_ROOT => QP_ROOT =D

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This commit is contained in:
Thomas Applencourt 2015-06-08 14:49:10 +02:00
parent f26f761b0b
commit e0f360084e
35 changed files with 174 additions and 169 deletions
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2
.travis.yml
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@ -10,7 +10,7 @@ before_script:
- sudo apt-get install graphviz - sudo apt-get install graphviz
script: script:
- ./setup_environment.sh --robot - ./setup_environment.py
- source ./quantum_package.rc - source ./quantum_package.rc
- qp_create_ninja.py --production ./config/gfortran_example.cfg - qp_create_ninja.py --production ./config/gfortran_example.cfg
- ninja - ninja

4
install/scripts/install_curl.sh
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@ -4,10 +4,10 @@ TARGET=curl
function _install() function _install()
{ {
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
cd ${BUILD} || return 1 cd ${BUILD} || return 1
mv curl.ermine ${QPACKAGE_ROOT}/bin/curl || return 1 mv curl.ermine ${QP_ROOT}/bin/curl || return 1
} }
BUILD=_build/${TARGET} BUILD=_build/${TARGET}

6
install/scripts/install_ezfio.sh
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@ -5,12 +5,12 @@ TARGET=ezfio
function _install() function _install()
{ {
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
rm -rf ${QPACKAGE_ROOT}/EZFIO rm -rf ${QP_ROOT}/EZFIO
cd ${BUILD}/config || return 1 cd ${BUILD}/config || return 1
cd - cd -
mv ${BUILD} ${QPACKAGE_ROOT}/install/EZFIO || return 1 mv ${BUILD} ${QP_ROOT}/install/EZFIO || return 1
} }
source scripts/build.sh source scripts/build.sh

6
install/scripts/install_irpf90.sh
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@ -4,7 +4,7 @@ TARGET=irpf90
function _install() function _install()
{ {
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
make -C ${BUILD} || return 1 make -C ${BUILD} || return 1
@ -13,8 +13,8 @@ function _install()
[[ -x ./irpf90/bin/irpf90 ]] || return 1 [[ -x ./irpf90/bin/irpf90 ]] || return 1
[[ -x ./irpf90/bin/irpman ]] || return 1 [[ -x ./irpf90/bin/irpman ]] || return 1
rm -rf -- ../bin/irpf90 ../bin/irpman rm -rf -- ../bin/irpf90 ../bin/irpman
echo 'exec ${QPACKAGE_ROOT}/install/irpf90/bin/irpf90 $@' > ../bin/irpf90 || return 1 echo 'exec ${QP_ROOT}/install/irpf90/bin/irpf90 $@' > ../bin/irpf90 || return 1
echo 'exec ${QPACKAGE_ROOT}/install/irpf90/bin/irpman $@' > ../bin/irpman || return 1 echo 'exec ${QP_ROOT}/install/irpf90/bin/irpman $@' > ../bin/irpman || return 1
chmod +x ../bin/irpf90 ../bin/irpman || return 1 chmod +x ../bin/irpf90 ../bin/irpman || return 1
return 0 return 0
} }

4
install/scripts/install_m4.sh
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@ -5,11 +5,11 @@ TARGET=m4
function _install() function _install()
{ {
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
cd ${BUILD} cd ${BUILD}
./configure && make || exit 1 ./configure && make || exit 1
ln -sf ${PWD}/src/m4 ${QPACKAGE_ROOT}/bin || exit 1 ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1
} }
source scripts/build.sh source scripts/build.sh

16
install/scripts/install_ocaml.sh
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@ -11,7 +11,7 @@ then
fi fi
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
cd Downloads || exit 1 cd Downloads || exit 1
@ -22,18 +22,18 @@ then
source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true
fi fi
echo N | ./ocaml.sh ${QPACKAGE_ROOT}/bin/ || exit 1 echo N | ./ocaml.sh ${QP_ROOT}/bin/ || exit 1
if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]] if [[ ! -f ${QP_ROOT}/bin/opam ]]
then then
echo "Installation of OPAM failed" echo "Installation of OPAM failed"
exit 2 exit 2
fi fi
${QPACKAGE_ROOT}/bin/opam config setup -a --dot-profile ${QPACKAGE_ROOT}/qmcchemrc || exit 1 ${QP_ROOT}/bin/opam config setup -a --dot-profile ${QP_ROOT}/qmcchemrc || exit 1
touch ${QPACKAGE_ROOT}/bin/opam touch ${QP_ROOT}/bin/opam
export LD_LIBRARY_PATH=${QPACKAGE_ROOT}/lib:${LD_LIBRARY_PATH} export LD_LIBRARY_PATH=${QP_ROOT}/lib:${LD_LIBRARY_PATH}
export LIBRARY_PATH=${QPACKAGE_ROOT}/lib:${LIBRARY_PATH} export LIBRARY_PATH=${QP_ROOT}/lib:${LIBRARY_PATH}
export C_INCLUDE_PATH=${QPACKAGE_ROOT}/lib:${C_INCLUDE_PATH} export C_INCLUDE_PATH=${QP_ROOT}/lib:${C_INCLUDE_PATH}
opam install ${PACKAGES} || exit 1 opam install ${PACKAGES} || exit 1
rm -f ../_build/ocaml.log rm -f ../_build/ocaml.log
exit 0 exit 0

6
install/scripts/install_patch.sh
View File

@ -6,13 +6,13 @@ function _install()
{ {
mkdir ${TARGET} mkdir ${TARGET}
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
cd ${BUILD} cd ${BUILD}
./configure --prefix=${QPACKAGE_ROOT}/install/${TARGET} && make || exit 1 ./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1
make install || exit 1 make install || exit 1
cd - cd -
cp ${TARGET}/bin/${TARGET} ${QPACKAGE_ROOT}/bin || exit 1 cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1
rm -R -- ${TARGET} || exit 1 rm -R -- ${TARGET} || exit 1
} }

6
install/scripts/install_zlib.sh
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@ -4,13 +4,15 @@ TARGET=zlib
function _install() function _install()
{ {
rm -rf -- ${TARGET}
mkdir ${TARGET} || exit 1 mkdir ${TARGET} || exit 1
cd .. cd ..
QPACKAGE_ROOT=$PWD QP_ROOT=$PWD
cd - cd -
cd ${BUILD} cd ${BUILD}
./configure && make || exit 1 ./configure && make || exit 1
make install prefix=$QPACKAGE_ROOT/install/${TARGET} || exit 1 make install prefix=$QP_ROOT/install/${TARGET} || exit 1
ln -f $QP_ROOT/install/${TARGET}/lib/libz.so $QP_ROOT/lib || exit 1
} }
source scripts/build.sh source scripts/build.sh

2
scripts/compilation/cache_compile.py
View File

@ -104,5 +104,5 @@ if __name__ == '__main__':
try: try:
cache_utility(command) cache_utility(command)
except: except OSError:
process = subprocess.Popen(command, shell=True) process = subprocess.Popen(command, shell=True)

33
scripts/compilation/qp_create_ninja.py
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@ -24,11 +24,11 @@ except ImportError:
# \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> # \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _>
# #
QPACKAGE_ROOT = os.environ['QPACKAGE_ROOT'] QP_ROOT = os.environ['QP_ROOT']
QPACKAGE_ROOT_SRC = join(QPACKAGE_ROOT, 'src') QP_ROOT_SRC = join(QP_ROOT, 'src')
QPACKAGE_ROOT_EZFIO = join(QPACKAGE_ROOT, 'install', 'EZFIO') QP_ROOT_EZFIO = join(QP_ROOT, 'install', 'EZFIO')
EZFIO_LIB = join(QPACKAGE_ROOT_EZFIO, "lib", "libezfio.a") EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a")
# #
# |\ | _. ._ _ _ _| _|_ ._ | _ # |\ | _. ._ _ _ _| _|_ ._ | _
@ -75,14 +75,14 @@ def dict_module_genelogy_path(d_module_genelogy):
""" """
d = dict() d = dict()
for module_rel, l_children_rel in d_module_genelogy.iteritems(): for module_rel, l_children_rel in d_module_genelogy.iteritems():
module_abs = join(QPACKAGE_ROOT_SRC, module_rel) module_abs = join(QP_ROOT_SRC, module_rel)
p = Path(module_abs, module_rel) p = Path(module_abs, module_rel)
try: try:
d[p] = Path(join(QPACKAGE_ROOT_SRC, l_children_rel), d[p] = Path(join(QP_ROOT_SRC, l_children_rel),
l_children_rel) l_children_rel)
except: except:
d[p] = [Path(join(QPACKAGE_ROOT_SRC, children), children) d[p] = [Path(join(QP_ROOT_SRC, children), children)
for children in l_children_rel] for children in l_children_rel]
return d return d
@ -99,7 +99,7 @@ def get_l_module_with_ezfio_cfg():
""" """
from os import listdir from os import listdir
from os.path import isfile, join from os.path import isfile, join
qp_src = QPACKAGE_ROOT_SRC qp_src = QP_ROOT_SRC
return [join(qp_src, m) for m in listdir(qp_src) return [join(qp_src, m) for m in listdir(qp_src)
if isfile(join(qp_src, m, "EZFIO.cfg"))] if isfile(join(qp_src, m, "EZFIO.cfg"))]
@ -112,10 +112,10 @@ def get_l_ezfio_config():
l = [] l = []
cmd = "{0}/*/*.ezfio_config".format(QPACKAGE_ROOT_SRC) cmd = "{0}/*/*.ezfio_config".format(QP_ROOT_SRC)
for path_in_module in glob.glob(cmd): for path_in_module in glob.glob(cmd):
name_lower = os.path.split(path_in_module)[1].lower() name_lower = os.path.split(path_in_module)[1].lower()
path_in_ezfio = join(QPACKAGE_ROOT_EZFIO, "config", name_lower) path_in_ezfio = join(QP_ROOT_EZFIO, "config", name_lower)
l.append(EZ_config_path(path_in_module, path_in_ezfio)) l.append(EZ_config_path(path_in_module, path_in_ezfio))
return l return l
@ -146,7 +146,7 @@ def get_children_of_ezfio_cfg(l_module_with_ezfio_cfg):
""" """
From a module list of ezfio_cfg return all the stuff create by him From a module list of ezfio_cfg return all the stuff create by him
""" """
config_folder = join(QPACKAGE_ROOT_EZFIO, "config") config_folder = join(QP_ROOT_EZFIO, "config")
l_util = dict() l_util = dict()
@ -222,8 +222,9 @@ def ninja_ezfio_rule():
l_flag = ["export {0}='${0}'".format(flag) l_flag = ["export {0}='${0}'".format(flag)
for flag in ["FC", "FCFLAGS", "IRPF90"]] for flag in ["FC", "FCFLAGS", "IRPF90"]]
l_cmd = ["cd {0}".format(QPACKAGE_ROOT_EZFIO) l_cmd = ["cd {0}".format(QP_ROOT_EZFIO)
] + l_flag + ["ninja"] ] + l_flag + ["make && ln -f {0} {1}".format(join(QP_ROOT, 'install', 'EZFIO',"lib","libezfio.a"),
EZFIO_LIB)]
l_string = ["rule build_ezfio", l_string = ["rule build_ezfio",
" command = {0}".format(" ; ".join(l_cmd)), " command = {0}".format(" ; ".join(l_cmd)),
@ -244,7 +245,7 @@ def ninja_ezfio_build(l_ezfio_config, l_util):
str_ = " ".join(l_ezfio_config + l_ezfio_from_cfg) str_ = " ".join(l_ezfio_config + l_ezfio_from_cfg)
ezfio_make_config = join(QPACKAGE_ROOT_EZFIO,"make.config") ezfio_make_config = join(QP_ROOT_EZFIO, "make.config")
l_string = ["build {0} {1}: build_ezfio {2}".format(EZFIO_LIB, l_string = ["build {0} {1}: build_ezfio {2}".format(EZFIO_LIB,
ezfio_make_config, ezfio_make_config,
str_), ""] str_), ""]
@ -261,7 +262,7 @@ def get_source_destination(path_module, l_needed_molule):
Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination']) Return a list of Sym_link = namedtuple('Sym_link', ['source', 'destination'])
for a module for a module
""" """
return [Sym_link(m.abs, join(QPACKAGE_ROOT_SRC, path_module.rel, m.rel)) return [Sym_link(m.abs, join(QP_ROOT_SRC, path_module.rel, m.rel))
for m in l_needed_molule] for m in l_needed_molule]
@ -704,5 +705,5 @@ if __name__ == "__main__":
l_string += ninja_binaries_build(module_to_compile, l_children, l_string += ninja_binaries_build(module_to_compile, l_children,
d_binaries_production) d_binaries_production)
with open(join(QPACKAGE_ROOT, "build.ninja"), "w+") as f: with open(join(QP_ROOT, "build.ninja"), "w+") as f:
f.write("\n".join(l_string)) f.write("\n".join(l_string))

2
scripts/compilation/read_compilation_cfg.py
View File

@ -36,7 +36,7 @@ def get_compilation_option(pwd_cfg, flag_name):
if __name__ == '__main__': if __name__ == '__main__':
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
pwd_cfg = os.path.join(qpackage_root, "config/gfortran_example.cfg") pwd_cfg = os.path.join(qpackage_root, "config/gfortran_example.cfg")
print get_compilation_option(pwd_cfg, "FC") print get_compilation_option(pwd_cfg, "FC")

32
scripts/ezfio_interface/ei_handler.py
View File

@ -21,11 +21,11 @@ Options:
(aka all with the `interface: input` parameter) (aka all with the `interface: input` parameter)
in `${pwd}` in `${pwd}`
--ezfio_config Create the `${module_lower}_ezfio_interface_config` in --ezfio_config Create the `${module_lower}_ezfio_interface_config` in
`${QPACKAGE_ROOT}/EZFIO/config/` `${QP_ROOT}/EZFIO/config/`
This file is needed by *EZFIO* to create the `libezfio.so` This file is needed by *EZFIO* to create the `libezfio.so`
--ocaml Create the `Input_module.lower.ml` for the *qp_edit* --ocaml Create the `Input_module.lower.ml` for the *qp_edit*
--ezfio_default Create the `${module_lower}_ezfio_interface_default` in --ezfio_default Create the `${module_lower}_ezfio_interface_default` in
`${QPACKAGE_ROOT}/data/ezfio_defaults` needed by `${QP_ROOT}/data/ezfio_defaults` needed by
the ocaml the ocaml
ocaml_global Create the qp_edit ocaml_global Create the qp_edit
@ -100,7 +100,7 @@ def get_type_dict():
# ~#~#~#~#~ # # ~#~#~#~#~ #
# P i c l e # # P i c l e #
# ~#~#~#~#~ # # ~#~#~#~#~ #
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
# ~#~#~#~ # # ~#~#~#~ #
# I n i t # # I n i t #
@ -325,7 +325,7 @@ def save_ezfio_provider(path_head, dict_code_provider):
path = "{0}/ezfio_interface.irp.f".format(path_head) path = "{0}/ezfio_interface.irp.f".format(path_head)
l_output = ["! DO NOT MODIFY BY HAND", l_output = ["! DO NOT MODIFY BY HAND",
"! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py", "! Created by $QP_ROOT/scripts/ezfio_interface.py",
"! from file {0}/EZFIO.cfg".format(path_head), "! from file {0}/EZFIO.cfg".format(path_head),
"\n"] "\n"]
@ -452,7 +452,7 @@ def create_ezfio_config(dict_ezfio_cfg):
def save_ezfio_config(module_lower, str_ezfio_config): def save_ezfio_config(module_lower, str_ezfio_config):
""" """
Write the str_ezfio_config in Write the str_ezfio_config in
"$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower) "$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
""" """
name = "{0}.ezfio_interface_config".format(module_lower) name = "{0}.ezfio_interface_config".format(module_lower)
path = os.path.join(os.environ['QP_EZFIO'], "config", name) path = os.path.join(os.environ['QP_EZFIO'], "config", name)
@ -469,11 +469,11 @@ def create_ezfio_default(dict_ezfio_cfg):
def save_ezfio_default(module_lower, str_ezfio_default): def save_ezfio_default(module_lower, str_ezfio_default):
""" """
Write the str_ezfio_config in Write the str_ezfio_config in
"$QPACKAGE_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower) "$QP_ROOT/data/ezfio_defaults/{0}.ezfio_interface_default".format(module_lower)
""" """
root_ezfio_default = "{0}/data/ezfio_defaults/".format( root_ezfio_default = "{0}/data/ezfio_defaults/".format(
os.environ['QPACKAGE_ROOT']) os.environ['QP_ROOT'])
path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default, path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default,
module_lower) module_lower)
with open(path, "w+") as f: with open(path, "w+") as f:
@ -578,10 +578,10 @@ def create_ocaml_input(dict_ezfio_cfg, module_lower):
def save_ocaml_input(module_lower, str_ocaml_input): def save_ocaml_input(module_lower, str_ocaml_input):
""" """
Write the str_ocaml_input in Write the str_ocaml_input in
$QPACKAGE_ROOT/ocaml/Input_{0}.ml".format(module_lower) $QP_ROOT/ocaml/Input_{0}.ml".format(module_lower)
""" """
path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QPACKAGE_ROOT'], path = "{0}/ocaml/Input_{1}.ml".format(os.environ['QP_ROOT'],
module_lower) module_lower)
with open(path, "w+") as f: with open(path, "w+") as f:
@ -598,7 +598,7 @@ def get_l_module_with_auto_generate_ocaml_lower():
# I n i t # # I n i t #
# ~#~#~#~ # # ~#~#~#~ #
mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT']) mypath = "{0}/src".format(os.environ['QP_ROOT'])
# ~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~ #
# L _ f o l d e r # # L _ f o l d e r #
@ -639,7 +639,7 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
from ezfio_generate_ocaml import EZFIO_ocaml from ezfio_generate_ocaml import EZFIO_ocaml
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template" path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
with open(path, "r") as f: with open(path, "r") as f:
@ -661,10 +661,10 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower):
def save_ocaml_input_auto(str_ocaml_input_global): def save_ocaml_input_auto(str_ocaml_input_global):
""" """
Write the str_ocaml_input in Write the str_ocaml_input in
$QPACKAGE_ROOT/ocaml/Input_auto_generated.ml $QP_ROOT/ocaml/Input_auto_generated.ml
""" """
path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QPACKAGE_ROOT']) path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QP_ROOT'])
with open(path, "w+") as f: with open(path, "w+") as f:
f.write(str_ocaml_input_global) f.write(str_ocaml_input_global)
@ -673,10 +673,10 @@ def save_ocaml_input_auto(str_ocaml_input_global):
def save_ocaml_qp_edit(str_ocaml_qp_edit): def save_ocaml_qp_edit(str_ocaml_qp_edit):
""" """
Write the str_ocaml_qp_edit in Write the str_ocaml_qp_edit in
$QPACKAGE_ROOT/ocaml/qp_edit.ml $QP_ROOT/ocaml/qp_edit.ml
""" """
path = "{0}/ocaml/qp_edit.ml".format(os.environ['QPACKAGE_ROOT']) path = "{0}/ocaml/qp_edit.ml".format(os.environ['QP_ROOT'])
with open(path, "w+") as f: with open(path, "w+") as f:
f.write(str_ocaml_qp_edit) f.write(str_ocaml_qp_edit)
@ -771,7 +771,7 @@ if __name__ == "__main__":
# G e t _ l _ d i c t _ e z f i o _ c f g # # G e t _ l _ d i c t _ e z f i o _ c f g #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
qpackage_root_src = join(os.environ['QPACKAGE_ROOT'], "src") qpackage_root_src = join(os.environ['QP_ROOT'], "src")
l_module_with_ezfio = [] l_module_with_ezfio = []

10
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -24,14 +24,14 @@ from functools import reduce
try: try:
QPACKAGE_ROOT = os.environ["QPACKAGE_ROOT"] QP_ROOT = os.environ["QP_ROOT"]
except: except:
print "Error: QPACKAGE_ROOT environment variable not found." print "Error: QP_ROOT environment variable not found."
sys.exit(1) sys.exit(1)
else: else:
sys.path = [QPACKAGE_ROOT + "/EZFIO/Python", sys.path = [QP_ROOT + "/EZFIO/Python",
QPACKAGE_ROOT + "/resultsFile", QP_ROOT + "/resultsFile",
QPACKAGE_ROOT + "/scripts"] + sys.path QP_ROOT + "/scripts"] + sys.path
# ~#~#~#~#~#~ # # ~#~#~#~#~#~ #
# I m p o r t # # I m p o r t #

2
scripts/ezfio_interface/qp_edit_template
View File

@ -260,7 +260,7 @@ Edit input data
| Assert_failure (file, line, ch) as e -> | Assert_failure (file, line, ch) as e ->
begin begin
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
Printf.eprintf "Assert error in file $QPACKAGE_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch; Printf.eprintf "Assert error in file $QP_ROOT/ocaml/%s, line %d, character %d\n\n" file line ch;
Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n"; Printf.eprintf "=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-\n\n";
(* restore_backup ezfio_file; *) (* restore_backup ezfio_file; *)
raise e raise e

2
scripts/generate_h_apply.py
View File

@ -1,7 +1,7 @@
#!/usr/bin/env python #!/usr/bin/env python
import os import os
file = open(os.environ["QPACKAGE_ROOT"]+'/src/Determinants/H_apply.template.f','r') file = open(os.environ["QP_ROOT"]+'/src/Determinants/H_apply.template.f','r')
template = file.read() template = file.read()
file.close() file.close()

6
scripts/get_basis.sh
View File

@ -8,14 +8,14 @@
# Prints in stdout the name of a temporary file containing the basis set. # Prints in stdout the name of a temporary file containing the basis set.
# #
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
exit -1 exit -1
fi fi
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/ export EMSL_API_ROOT="${QP_ROOT}"/install/EMSL_Basis/
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH} export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
tmpfile="$1" tmpfile="$1"

42
scripts/make_binary.sh
View File

@ -6,15 +6,15 @@
# #
# Check the QPACKAGE_ROOT directory # Check the QP_ROOT directory
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
echo "The QPACKAGE_ROOT environment variable is not set." echo "The QP_ROOT environment variable is not set."
echo "Please reload the quantum_package.rc file." echo "Please reload the quantum_package.rc file."
exit 1 exit 1
fi fi
cd ${QPACKAGE_ROOT} cd ${QP_ROOT}
if [[ -f quantum_package.rc \ if [[ -f quantum_package.rc \
&& -f README.md \ && -f README.md \
&& -d src \ && -d src \
@ -35,7 +35,7 @@ fi
# Build all sources # Build all sources
for dir in ${QPACKAGE_ROOT}/{src,ocaml} for dir in ${QP_ROOT}/{src,ocaml}
do do
make -C ${dir} make -C ${dir}
if [[ $? -ne 0 ]] if [[ $? -ne 0 ]]
@ -46,7 +46,7 @@ done
# Copy the files in the static directory # Copy the files in the static directory
QPACKAGE_STATIC=${QPACKAGE_ROOT}/quantum_package_static QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static
function find_libs () function find_libs ()
{ {
@ -58,7 +58,7 @@ function find_libs ()
function find_exec () function find_exec ()
{ {
find ${QPACKAGE_ROOT}/$1 -perm /u+x -type f find ${QP_ROOT}/$1 -perm /u+x -type f
} }
@ -111,12 +111,12 @@ cd -
for i in ${FORTRAN_EXEC} for i in ${FORTRAN_EXEC}
do do
i=$(basename $i) i=$(basename $i)
echo $i \$QPACKAGE_ROOT/bin/$i echo $i \$QP_ROOT/bin/$i
done >> ${QPACKAGE_STATIC}/data/executables done >> ${QPACKAGE_STATIC}/data/executables
cp ${QPACKAGE_ROOT}/data/ezfio_defaults ${QPACKAGE_STATIC}/data cp ${QP_ROOT}/data/ezfio_defaults ${QPACKAGE_STATIC}/data
mkdir -p ${QPACKAGE_STATIC}/src/Bitmask mkdir -p ${QPACKAGE_STATIC}/src/Bitmask
cp ${QPACKAGE_ROOT}/src/Bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/Bitmask cp ${QP_ROOT}/src/Bitmask/bitmasks_module.f90 ${QPACKAGE_STATIC}/src/Bitmask
# #
echo "Copying dynamic libraries" echo "Copying dynamic libraries"
@ -143,10 +143,10 @@ cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} ${QPACKAG
echo "Copying EMSL_Basis directory" echo "Copying EMSL_Basis directory"
# ---------------------------- # ----------------------------
cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/ cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/
if [[ $? -ne 0 ]] ; if [[ $? -ne 0 ]] ;
then then
echo 'cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/' echo 'cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/'
exit 1 exit 1
fi fi
@ -155,10 +155,10 @@ fi
echo "Copying scripts directory" echo "Copying scripts directory"
# ------------------------- # -------------------------
cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/ cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/
if [[ $? -ne 0 ]] ; if [[ $? -ne 0 ]] ;
then then
echo 'cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/' echo 'cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/'
exit 1 exit 1
fi fi
@ -168,13 +168,13 @@ echo "Creating quantum_package.rc"
# --------------------------- # ---------------------------
cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc
export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P ) export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH} export LD_LIBRARY_PATH="\${QP_ROOT}"/lib:\${LD_LIBRARY_PATH}
export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH} export LIBRARY_PATH="\${QP_ROOT}"/lib:\${LIBRARY_PATH}
export PYTHONPATH="\${QPACKAGE_ROOT}"/scripts:\${PYTHONPATH} export PYTHONPATH="\${QP_ROOT}"/scripts:\${PYTHONPATH}
export PATH="\${QPACKAGE_ROOT}"/scripts:\${PATH} export PATH="\${QP_ROOT}"/scripts:\${PATH}
export PATH="\${QPACKAGE_ROOT}"/bin:\${PATH} export PATH="\${QP_ROOT}"/bin:\${PATH}
export PATH="\${QPACKAGE_ROOT}"/ocaml:\${PATH} export PATH="\${QP_ROOT}"/ocaml:\${PATH}
EOF EOF
#exit 0 #exit 0

6
scripts/module/clean_modules.sh
View File

@ -2,13 +2,13 @@
# #
# Cleans a module directory # Cleans a module directory
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
exit -1 exit -1
fi fi
source ${QPACKAGE_ROOT}/scripts/qp_include.sh source ${QP_ROOT}/scripts/qp_include.sh
function do_clean() function do_clean()
{ {

10
scripts/module/create_executables_list.sh
View File

@ -2,20 +2,20 @@
# #
# Thu Mar 26 01:27:14 CET 2015 # Thu Mar 26 01:27:14 CET 2015
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
exit -1 exit -1
fi fi
cd ${QPACKAGE_ROOT}/data cd ${QP_ROOT}/data
rm -f executables rm -f executables
EXES=$(find ${QPACKAGE_ROOT}/src -perm /u+x -type f | grep -e "${QPACKAGE_ROOT}/src/[^/]*/[^/]*$" |sort ) EXES=$(find ${QP_ROOT}/src -perm /u+x -type f | grep -e "${QP_ROOT}/src/[^/]*/[^/]*$" |sort )
for EXE in $EXES for EXE in $EXES
do do
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QPACKAGE_ROOT}|\$QPACKAGE_ROOT|g" >> executables printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables
done done

6
scripts/module/create_gitignore.sh
View File

@ -5,13 +5,13 @@
# Tue Jan 13 14:18:05 CET 2015 # Tue Jan 13 14:18:05 CET 2015
# #
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
exit -1 exit -1
fi fi
source ${QPACKAGE_ROOT}/scripts/qp_include.sh source ${QP_ROOT}/scripts/qp_include.sh
function do_gitingore() function do_gitingore()

6
scripts/module/module_handler.py
View File

@ -30,13 +30,13 @@ except ImportError:
# Canot cache for namedtuple are not hashable # Canot cache for namedtuple are not hashable
def get_dict_child(): def get_dict_child():
"""Loop over MODULE in QPACKAGE_ROOT/src, open all the NEEDED_CHILDREN_MODULES """Loop over MODULE in QP_ROOT/src, open all the NEEDED_CHILDREN_MODULES
and create a dict[MODULE] = [sub module needed, ...] and create a dict[MODULE] = [sub module needed, ...]
""" """
d_ref = dict() d_ref = dict()
qpackage_root = os.environ['QPACKAGE_ROOT'] qp_root = os.environ['QP_ROOT']
dir_ = os.path.join(qpackage_root, 'src') dir_ = os.path.join(qp_root, 'src')
for o in os.listdir(dir_): for o in os.listdir(dir_):

2
scripts/module/qp_install_module.py
View File

@ -61,7 +61,7 @@ if __name__ == '__main__':
elif arguments["create"]: elif arguments["create"]:
l_children = arguments["<children_module>"] l_children = arguments["<children_module>"]
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
path = os.path.join(qpackage_root, "src", arguments["<name>"]) path = os.path.join(qpackage_root, "src", arguments["<name>"])
print "You will create the module:" print "You will create the module:"

2
scripts/perturbation.py
View File

@ -2,7 +2,7 @@
import os import os
Pert_dir = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/" Pert_dir = os.environ["QP_ROOT"]+"/src/Perturbation/"
perturbations = [] perturbations = []

2
scripts/pseudo/put_pseudo_in_ezfio.py
View File

@ -17,7 +17,7 @@ from docopt import docopt
from subprocess import Popen, PIPE from subprocess import Popen, PIPE
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
EZFIO = "{0}/EZFIO".format(qpackage_root) EZFIO = "{0}/EZFIO".format(qpackage_root)
sys.path = [EZFIO + "/Python"] + sys.path sys.path = [EZFIO + "/Python"] + sys.path

14
scripts/qp_include.sh
View File

@ -13,23 +13,23 @@ function unique_list()
function check_current_dir_is_src() function check_current_dir_is_src()
{ {
if [[ "${PWD}" == "${QPACKAGE_ROOT}/src" ]] if [[ "${PWD}" == "${QP_ROOT}/src" ]]
then then
return 0 return 0
else else
echo "Current directory should be \$QPACKAGE_ROOT/src" echo "Current directory should be \$QP_ROOT/src"
exit -1 exit -1
fi fi
} }
function check_current_dir_is_module() function check_current_dir_is_module()
{ {
# If the prefix ${QPACKAGE_ROOT}/src/ can be removed from $PWD, it means that # If the prefix ${QP_ROOT}/src/ can be removed from $PWD, it means that
# $PWD is somewhere below ${QPACKAGE_ROOT}/src/ so it is a module. # $PWD is somewhere below ${QP_ROOT}/src/ so it is a module.
# If the prefix ${QPACKAGE_ROOT}/src/ can not be removed from $PWD, then # If the prefix ${QP_ROOT}/src/ can not be removed from $PWD, then
# "${PWD##${QPACKAGE_ROOT}/src/}" == "$PWD". # "${PWD##${QP_ROOT}/src/}" == "$PWD".
if [[ "${PWD##${QPACKAGE_ROOT}/src/}" != "$PWD" ]] if [[ "${PWD##${QP_ROOT}/src/}" != "$PWD" ]]
then then
return 0 return 0
else else

2
scripts/qp_set_frozen_core.py
View File

@ -3,7 +3,7 @@
import os import os
import sys import sys
sys.path = [ os.environ["QPACKAGE_ROOT"]+"/EZFIO/Python" ] + sys.path sys.path = [ os.environ["QP_ROOT"]+"/EZFIO/Python" ] + sys.path
from ezfio import ezfio from ezfio import ezfio
ezfio.set_filename(sys.argv[1]) ezfio.set_filename(sys.argv[1])

4
scripts/save_current_mos.sh
View File

@ -4,9 +4,9 @@
# directory, where xxx is the corresponding mo_label. # directory, where xxx is the corresponding mo_label.
# Wed Apr 2 14:35:15 CEST 2014 # Wed Apr 2 14:35:15 CEST 2014
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
exit -1 exit -1
fi fi

16
scripts/upgrade/upgrade_ezfio.sh
View File

@ -3,24 +3,24 @@
# Upgrades the EZFIO library from the web. # Upgrades the EZFIO library from the web.
# Tue Nov 4 00:53:13 CET 2014 # Tue Nov 4 00:53:13 CET 2014
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
fi fi
cd -- ${QPACKAGE_ROOT} cd -- ${QP_ROOT}
mv -- ${QPACKAGE_ROOT}/EZFIO ${QPACKAGE_ROOT}/EZFIO.old mv -- ${QP_ROOT}/EZFIO ${QP_ROOT}/EZFIO.old
${QPACKAGE_ROOT}/scripts/install/install_ezfio.sh ${QP_ROOT}/scripts/install/install_ezfio.sh
if [[ $? -eq 0 ]] if [[ $? -eq 0 ]]
then then
rm -rf -- ${QPACKAGE_ROOT}/EZFIO.old rm -rf -- ${QP_ROOT}/EZFIO.old
echo "Successfully updated EZFIO" echo "Successfully updated EZFIO"
else else
rm -rf -- ${QPACKAGE_ROOT}/EZFIO rm -rf -- ${QP_ROOT}/EZFIO
mv -- ${QPACKAGE_ROOT}/EZFIO.old ${QPACKAGE_ROOT}/EZFIO mv -- ${QP_ROOT}/EZFIO.old ${QP_ROOT}/EZFIO
echo "Failed to update EZFIO" echo "Failed to update EZFIO"
fi fi

16
scripts/upgrade/upgrade_irpf90.sh
View File

@ -3,23 +3,23 @@
# Upgrades IRPF90 from the web. # Upgrades IRPF90 from the web.
# Wed Mar 25 11:41:04 CET 2015 # Wed Mar 25 11:41:04 CET 2015
if [[ -z ${QPACKAGE_ROOT} ]] if [[ -z ${QP_ROOT} ]]
then then
print "The QPACKAGE_ROOT environment variable is not set." print "The QP_ROOT environment variable is not set."
print "Please reload the quantum_package.rc file." print "Please reload the quantum_package.rc file."
fi fi
cd -- ${QPACKAGE_ROOT} cd -- ${QP_ROOT}
mv -f -- ${QPACKAGE_ROOT}/irpf90 ${QPACKAGE_ROOT}/irpf90.old mv -f -- ${QP_ROOT}/irpf90 ${QP_ROOT}/irpf90.old
${QPACKAGE_ROOT}/scripts/install/install_irpf90.sh ${QP_ROOT}/scripts/install/install_irpf90.sh
if [[ $? -eq 0 ]] if [[ $? -eq 0 ]]
then then
rm -rf -- ${QPACKAGE_ROOT}/irpf90.old rm -rf -- ${QP_ROOT}/irpf90.old
echo "Successfully updated IRPF90" echo "Successfully updated IRPF90"
else else
rm -rf -- ${QPACKAGE_ROOT}/irpf90 rm -rf -- ${QP_ROOT}/irpf90
mv -- ${QPACKAGE_ROOT}/irpf90.old ${QPACKAGE_ROOT}/irpf90 mv -- ${QP_ROOT}/irpf90.old ${QP_ROOT}/irpf90
echo "Failed to update IRPF90" echo "Failed to update IRPF90"
fi fi

54
setup_environment.py
View File

@ -13,9 +13,9 @@ from os.path import join
# \_| |_ (_) |_) (_| | | | | | (_) # \_| |_ (_) |_) (_| | | | | | (_)
# #
QPACKAGE_ROOT = os.getcwd() QP_ROOT = os.getcwd()
QPACKAGE_ROOT_BIN = join(QPACKAGE_ROOT, "bin") QP_ROOT_BIN = join(QP_ROOT, "bin")
QPACKAGE_ROOT_INSTALL = join(QPACKAGE_ROOT, "install") QP_ROOT_INSTALL = join(QP_ROOT, "install")
d_dependancy = { d_dependancy = {
"ocaml": ["m4", "curl", "zlib", "patch", "gcc"], "ocaml": ["m4", "curl", "zlib", "patch", "gcc"],
@ -42,58 +42,58 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"}
ocaml = Info( ocaml = Info(
url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh',
description=' ocaml', description=' ocaml',
default_path=join(QPACKAGE_ROOT_BIN, "opam")) default_path=join(QP_ROOT_BIN, "opam"))
m4 = Info( m4 = Info(
url="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz", url="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz",
description=" m4", description=" m4",
default_path=join(QPACKAGE_ROOT_BIN, "m4")) default_path=join(QP_ROOT_BIN, "m4"))
curl = Info( curl = Info(
url="http://qmcchem.ups-tlse.fr/files/scemama/curl-7.30.0.ermine.tar.bz2", url="http://qmcchem.ups-tlse.fr/files/scemama/curl-7.30.0.ermine.tar.bz2",
description=" curl", description=" curl",
default_path=join(QPACKAGE_ROOT_BIN, "curl")) default_path=join(QP_ROOT_BIN, "curl"))
zlib = Info( zlib = Info(
url='http://zlib.net/zlib-1.2.8.tar.gz', url='http://zlib.net/zlib-1.2.8.tar.gz',
description=' zlib', description=' zlib',
default_path=join(QPACKAGE_ROOT_INSTALL, "zlib")) default_path=join(QP_ROOT_INSTALL, "zlib"))
path = Info( path = Info(
url='ftp://ftp.gnu.org/gnu/patch/patch-2.7.5.tar.gz', url='ftp://ftp.gnu.org/gnu/patch/patch-2.7.5.tar.gz',
description=' path', description=' path',
default_path=join(QPACKAGE_ROOT_BIN, "patch")) default_path=join(QP_ROOT_BIN, "patch"))
irpf90 = Info( irpf90 = Info(
url='{head}/scemama/irpf90/archive/v1.6.5.tar.gz'.format(**path_github), url='{head}/scemama/irpf90/archive/v1.6.5.tar.gz'.format(**path_github),
description=' irpf90', description=' irpf90',
default_path=join(QPACKAGE_ROOT_BIN, "irpf90")) default_path=join(QP_ROOT_BIN, "irpf90"))
docopt = Info( docopt = Info(
url='{head}/docopt/docopt/{tail}'.format(**path_github), url='{head}/docopt/docopt/{tail}'.format(**path_github),
description=' docop', description=' docop',
default_path=join(QPACKAGE_ROOT_INSTALL, "docopt")) default_path=join(QP_ROOT_INSTALL, "docopt"))
resultsFile = Info( resultsFile = Info(
url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github),
description=' resultsFile', description=' resultsFile',
default_path=join(QPACKAGE_ROOT_INSTALL, "resultsFile")) default_path=join(QP_ROOT_INSTALL, "resultsFile"))
ninja = Info( ninja = Info(
url='{head}/martine/ninja/{tail}'.format(**path_github), url='{head}/martine/ninja/{tail}'.format(**path_github),
description=' nina', description=' nina',
default_path=join(QPACKAGE_ROOT_BIN, "ninja")) default_path=join(QP_ROOT_BIN, "ninja"))
emsl = Info( emsl = Info(
url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(** url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(**
path_github), path_github),
description=' emsl', description=' emsl',
default_path=join(QPACKAGE_ROOT_INSTALL, "emsl")) default_path=join(QP_ROOT_INSTALL, "emsl"))
ezfio = Info( ezfio = Info(
url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github), url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github),
description=' EZFIO', description=' EZFIO',
default_path=join(QPACKAGE_ROOT_INSTALL, "EZFIO")) default_path=join(QP_ROOT_INSTALL, "EZFIO"))
d_info = dict() d_info = dict()
@ -236,10 +236,10 @@ if "ninja" in l_need_genealogy:
l_cmd = ["cd install;", l_cmd = ["cd install;",
"wget {0} -O {1} -o /dev/null ;".format(url, path_archive), "wget {0} -O {1} -o /dev/null ;".format(url, path_archive),
"./scripts/install_ninja.sh;", "cd -"] "./scripts/install_ninja.sh 2>/dev/null;", "cd -"]
subprocess.check_call(" ".join(l_cmd), shell=True) subprocess.check_call(" ".join(l_cmd), shell=True)
l_need_genealogy.remove("ninja")
print """ print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
@ -288,7 +288,7 @@ for need in l_need_genealogy:
l_string += l_build l_string += l_build
path = join(QPACKAGE_ROOT_INSTALL, "build.ninja") path = join(QP_ROOT_INSTALL, "build.ninja")
with open(path, "w+") as f: with open(path, "w+") as f:
f.write("\n".join(l_string)) f.write("\n".join(l_string))
@ -310,9 +310,9 @@ print """
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
""" """
python_path = [join(QPACKAGE_ROOT, "scripts"), join(QPACKAGE_ROOT, "install")] python_path = [join(QP_ROOT, "scripts"), join(QP_ROOT, "install")]
l_python = [join(QPACKAGE_ROOT, "scripts")] l_python = [join(QP_ROOT, "scripts")]
for dir_ in python_path: for dir_ in python_path:
for folder in os.listdir(dir_): for folder in os.listdir(dir_):
path = join(dir_, folder) path = join(dir_, folder)
@ -323,25 +323,27 @@ for dir_ in python_path:
def find_path(bin_): def find_path(bin_):
try: try:
locate = l_installed[bin_] locate = l_installed[bin_]
except: except KeyError:
locate = d_info[bin_].default_path locate = d_info[bin_].default_path
return locate return locate
l_rc = [ l_rc = [
'export QPACKAGE_ROOT={0}'.format(QPACKAGE_ROOT), 'export QP_ROOT={0}'.format(QP_ROOT),
'export QP_EZFIO={0}'.format(find_path('ezfio')), 'export QP_EZFIO={0}'.format(find_path('ezfio')),
'export IRPF90={0}'.format(find_path("irpf90")), 'export IRPF90={0}'.format(find_path("irpf90")),
'export NINJA={0}'.format(find_path("ninja")), 'export NINJA={0}'.format(find_path("ninja")),
'export PYTHONPATH=${{PYTHONPATH}}:{0}'.format(":".join(l_python)), '', 'export QP_PYTHON={0}'.format(":".join(l_python)),
'export PATH=${PATH}:${PYTHONPATH}:"${QPACKAGE_ROOT}"/bin', "",
'export LD_LIBRARY_PATH="${QPACKAGE_ROOT}"/lib:${LD_LIBRARY_PATH}', 'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"',
'export LIBRARY_PATH="${QPACKAGE_ROOT}"/lib:${LIBRARY_PATH}', "" 'export PATH="${PATH}":"${QP_PYTHON}":"${QP_ROOT}"/bin',
'export LD_LIBRARY_PATH="${QP_ROOT}"/lib:"${LD_LIBRARY_PATH}"',
'export LIBRARY_PATH="${QP_ROOT}"/lib:"${LIBRARY_PATH}"', ""
'source . ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true', 'source . ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true',
"" ""
] ]
path = join(QPACKAGE_ROOT, "quantum_package.rc") path = join(QP_ROOT, "quantum_package.rc")
with open(path, "w+") as f: with open(path, "w+") as f:
f.write("\n".join(l_rc)) f.write("\n".join(l_rc))

2
src/Ezfio_files/output.irp.f
View File

@ -10,7 +10,7 @@ END_PROVIDER
BEGIN_SHELL [ /bin/bash ] BEGIN_SHELL [ /bin/bash ]
for NAME in $(\ls -d ${QPACKAGE_ROOT}/src/*/) for NAME in $(\ls -d ${QP_ROOT}/src/*/)
do do
NAME=$(basename ${NAME}) NAME=$(basename ${NAME})
cat << EOF cat << EOF

2
src/MOs/utils.irp.f
View File

@ -3,7 +3,7 @@ subroutine save_mos
double precision, allocatable :: buffer(:,:) double precision, allocatable :: buffer(:,:)
integer :: i,j integer :: i,j
call system('$QPACKAGE_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_tot_num(mo_tot_num) call ezfio_set_mo_basis_mo_tot_num(mo_tot_num)
call ezfio_set_mo_basis_mo_label(mo_label) call ezfio_set_mo_basis_mo_label(mo_label)

2
src/Perturbation/perturbation.irp.f
View File

@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ]
from perturbation import perturbations from perturbation import perturbations
import os import os
filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation.template.f" filename = os.environ["QP_ROOT"]+"/src/Perturbation/perturbation.template.f"
file = open(filename,'r') file = open(filename,'r')
template = file.read() template = file.read()
file.close() file.close()

4
src/README.rst
View File

@ -31,7 +31,7 @@ Creating a new module
===================== =====================
Every new module should be created using the interactive ``create_module.sh`` Every new module should be created using the interactive ``create_module.sh``
script located in the ``${QPACKAGE_ROOT}/scripts`` directory. This will create script located in the ``${QP_ROOT}/scripts`` directory. This will create
all the required files with correct templates. all the required files with correct templates.
@ -88,7 +88,7 @@ HTML, man, etc.
Creating a shell script Creating a shell script
======================= =======================
Shell scripts should be located in the ``${QPACKAGE_ROOT}/scripts`` directory. Shell scripts should be located in the ``${QP_ROOT}/scripts`` directory.
Relative paths should be avoided as much as possible, and the result of commands Relative paths should be avoided as much as possible, and the result of commands
should be always checked. For example, when creating a directory the existence should be always checked. For example, when creating a directory the existence
of the directory has to be checked. of the directory has to be checked.

4
testing_no_regression/unit_test.py
View File

@ -5,9 +5,9 @@ import subprocess
import os import os
import sys import sys
qpackage_root = os.environ['QPACKAGE_ROOT'] qpackage_root = os.environ['QP_ROOT']
EZFIO = "{0}/EZFIO".format(qpackage_root) EZFIO = "{0}/install/EZFIO".format(qpackage_root)
sys.path = [EZFIO + "/Python"] + sys.path sys.path = [EZFIO + "/Python"] + sys.path
from ezfio import ezfio from ezfio import ezfio