From e0f360084e1af466afdbeb87adbf45a9cd828a1a Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 8 Jun 2015 14:49:10 +0200 Subject: [PATCH] QPACKAGE_ROOT => QP_ROOT =D --- .travis.yml | 2 +- install/scripts/install_curl.sh | 4 +- install/scripts/install_ezfio.sh | 6 +- install/scripts/install_irpf90.sh | 6 +- install/scripts/install_m4.sh | 4 +- install/scripts/install_ocaml.sh | 16 ++--- install/scripts/install_patch.sh | 6 +- install/scripts/install_zlib.sh | 6 +- scripts/compilation/cache_compile.py | 2 +- scripts/compilation/qp_create_ninja.py | 33 +++++----- scripts/compilation/read_compilation_cfg.py | 2 +- scripts/ezfio_interface/ei_handler.py | 32 +++++----- .../qp_convert_output_to_ezfio.py | 10 +-- scripts/ezfio_interface/qp_edit_template | 2 +- scripts/generate_h_apply.py | 2 +- scripts/get_basis.sh | 6 +- scripts/make_binary.sh | 42 ++++++------- scripts/module/clean_modules.sh | 6 +- scripts/module/create_executables_list.sh | 10 +-- scripts/module/create_gitignore.sh | 6 +- scripts/module/module_handler.py | 6 +- scripts/module/qp_install_module.py | 2 +- scripts/perturbation.py | 2 +- scripts/pseudo/put_pseudo_in_ezfio.py | 2 +- scripts/qp_include.sh | 14 ++--- scripts/qp_set_frozen_core.py | 2 +- scripts/save_current_mos.sh | 4 +- scripts/upgrade/upgrade_ezfio.sh | 16 ++--- scripts/upgrade/upgrade_irpf90.sh | 16 ++--- setup_environment.py | 62 ++++++++++--------- src/Ezfio_files/output.irp.f | 2 +- src/MOs/utils.irp.f | 2 +- src/Perturbation/perturbation.irp.f | 2 +- src/README.rst | 4 +- testing_no_regression/unit_test.py | 4 +- 35 files changed, 174 insertions(+), 169 deletions(-) diff --git a/.travis.yml b/.travis.yml index a4e27b3f..657c4f09 100644 --- a/.travis.yml +++ b/.travis.yml @@ -10,7 +10,7 @@ before_script: - sudo apt-get install graphviz script: - - ./setup_environment.sh --robot + - ./setup_environment.py - source ./quantum_package.rc - qp_create_ninja.py --production ./config/gfortran_example.cfg - ninja diff --git a/install/scripts/install_curl.sh b/install/scripts/install_curl.sh index a8ce9724..c3a48024 100755 --- a/install/scripts/install_curl.sh +++ b/install/scripts/install_curl.sh @@ -4,10 +4,10 @@ TARGET=curl function _install() { cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - 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} diff --git a/install/scripts/install_ezfio.sh b/install/scripts/install_ezfio.sh index 9b7b8c59..4d7ac7e7 100755 --- a/install/scripts/install_ezfio.sh +++ b/install/scripts/install_ezfio.sh @@ -5,12 +5,12 @@ TARGET=ezfio function _install() { cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - - rm -rf ${QPACKAGE_ROOT}/EZFIO + rm -rf ${QP_ROOT}/EZFIO cd ${BUILD}/config || return 1 cd - - mv ${BUILD} ${QPACKAGE_ROOT}/install/EZFIO || return 1 + mv ${BUILD} ${QP_ROOT}/install/EZFIO || return 1 } source scripts/build.sh diff --git a/install/scripts/install_irpf90.sh b/install/scripts/install_irpf90.sh index 4dc8e028..60bcf6dc 100755 --- a/install/scripts/install_irpf90.sh +++ b/install/scripts/install_irpf90.sh @@ -4,7 +4,7 @@ TARGET=irpf90 function _install() { cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - make -C ${BUILD} || return 1 @@ -13,8 +13,8 @@ function _install() [[ -x ./irpf90/bin/irpf90 ]] || return 1 [[ -x ./irpf90/bin/irpman ]] || return 1 rm -rf -- ../bin/irpf90 ../bin/irpman - echo 'exec ${QPACKAGE_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/irpf90 $@' > ../bin/irpf90 || return 1 + echo 'exec ${QP_ROOT}/install/irpf90/bin/irpman $@' > ../bin/irpman || return 1 chmod +x ../bin/irpf90 ../bin/irpman || return 1 return 0 } diff --git a/install/scripts/install_m4.sh b/install/scripts/install_m4.sh index db65aa15..ca62a025 100755 --- a/install/scripts/install_m4.sh +++ b/install/scripts/install_m4.sh @@ -5,11 +5,11 @@ TARGET=m4 function _install() { cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - cd ${BUILD} ./configure && make || exit 1 - ln -sf ${PWD}/src/m4 ${QPACKAGE_ROOT}/bin || exit 1 + ln -sf ${PWD}/src/m4 ${QP_ROOT}/bin || exit 1 } source scripts/build.sh diff --git a/install/scripts/install_ocaml.sh b/install/scripts/install_ocaml.sh index caa49c19..a2f2ffae 100755 --- a/install/scripts/install_ocaml.sh +++ b/install/scripts/install_ocaml.sh @@ -11,7 +11,7 @@ then fi cd .. -QPACKAGE_ROOT=$PWD +QP_ROOT=$PWD cd - cd Downloads || exit 1 @@ -22,18 +22,18 @@ then source ${HOME}/.opam/opam-init/init.sh > /dev/null 2> /dev/null || true fi -echo N | ./ocaml.sh ${QPACKAGE_ROOT}/bin/ || exit 1 -if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]] +echo N | ./ocaml.sh ${QP_ROOT}/bin/ || exit 1 +if [[ ! -f ${QP_ROOT}/bin/opam ]] then echo "Installation of OPAM failed" exit 2 fi -${QPACKAGE_ROOT}/bin/opam config setup -a --dot-profile ${QPACKAGE_ROOT}/qmcchemrc || exit 1 -touch ${QPACKAGE_ROOT}/bin/opam +${QP_ROOT}/bin/opam config setup -a --dot-profile ${QP_ROOT}/qmcchemrc || exit 1 +touch ${QP_ROOT}/bin/opam -export LD_LIBRARY_PATH=${QPACKAGE_ROOT}/lib:${LD_LIBRARY_PATH} -export LIBRARY_PATH=${QPACKAGE_ROOT}/lib:${LIBRARY_PATH} -export C_INCLUDE_PATH=${QPACKAGE_ROOT}/lib:${C_INCLUDE_PATH} +export LD_LIBRARY_PATH=${QP_ROOT}/lib:${LD_LIBRARY_PATH} +export LIBRARY_PATH=${QP_ROOT}/lib:${LIBRARY_PATH} +export C_INCLUDE_PATH=${QP_ROOT}/lib:${C_INCLUDE_PATH} opam install ${PACKAGES} || exit 1 rm -f ../_build/ocaml.log exit 0 diff --git a/install/scripts/install_patch.sh b/install/scripts/install_patch.sh index 53eda01c..10522401 100755 --- a/install/scripts/install_patch.sh +++ b/install/scripts/install_patch.sh @@ -6,13 +6,13 @@ function _install() { mkdir ${TARGET} cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - cd ${BUILD} - ./configure --prefix=${QPACKAGE_ROOT}/install/${TARGET} && make || exit 1 + ./configure --prefix=${QP_ROOT}/install/${TARGET} && make || exit 1 make install || exit 1 cd - - cp ${TARGET}/bin/${TARGET} ${QPACKAGE_ROOT}/bin || exit 1 + cp ${TARGET}/bin/${TARGET} ${QP_ROOT}/bin || exit 1 rm -R -- ${TARGET} || exit 1 } diff --git a/install/scripts/install_zlib.sh b/install/scripts/install_zlib.sh index 7cd66d76..8e1b3d8b 100755 --- a/install/scripts/install_zlib.sh +++ b/install/scripts/install_zlib.sh @@ -4,13 +4,15 @@ TARGET=zlib function _install() { + rm -rf -- ${TARGET} mkdir ${TARGET} || exit 1 cd .. - QPACKAGE_ROOT=$PWD + QP_ROOT=$PWD cd - cd ${BUILD} ./configure && make || exit 1 - make install prefix=$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 \ No newline at end of file diff --git a/scripts/compilation/cache_compile.py b/scripts/compilation/cache_compile.py index d6aac8be..398dc1b9 100755 --- a/scripts/compilation/cache_compile.py +++ b/scripts/compilation/cache_compile.py @@ -104,5 +104,5 @@ if __name__ == '__main__': try: cache_utility(command) - except: + except OSError: process = subprocess.Popen(command, shell=True) diff --git a/scripts/compilation/qp_create_ninja.py b/scripts/compilation/qp_create_ninja.py index 256e382a..7534d61f 100755 --- a/scripts/compilation/qp_create_ninja.py +++ b/scripts/compilation/qp_create_ninja.py @@ -24,11 +24,11 @@ except ImportError: # \_| | (_) |_) (_| | \/ (_| | | (_| |_) | (/_ _> # -QPACKAGE_ROOT = os.environ['QPACKAGE_ROOT'] -QPACKAGE_ROOT_SRC = join(QPACKAGE_ROOT, 'src') -QPACKAGE_ROOT_EZFIO = join(QPACKAGE_ROOT, 'install', 'EZFIO') +QP_ROOT = os.environ['QP_ROOT'] +QP_ROOT_SRC = join(QP_ROOT, 'src') +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() 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) try: - d[p] = Path(join(QPACKAGE_ROOT_SRC, l_children_rel), + d[p] = Path(join(QP_ROOT_SRC, l_children_rel), l_children_rel) 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] return d @@ -99,7 +99,7 @@ def get_l_module_with_ezfio_cfg(): """ from os import listdir 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) if isfile(join(qp_src, m, "EZFIO.cfg"))] @@ -112,10 +112,10 @@ def get_l_ezfio_config(): 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): 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)) 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 """ - config_folder = join(QPACKAGE_ROOT_EZFIO, "config") + config_folder = join(QP_ROOT_EZFIO, "config") l_util = dict() @@ -222,8 +222,9 @@ def ninja_ezfio_rule(): l_flag = ["export {0}='${0}'".format(flag) for flag in ["FC", "FCFLAGS", "IRPF90"]] - l_cmd = ["cd {0}".format(QPACKAGE_ROOT_EZFIO) - ] + l_flag + ["ninja"] + l_cmd = ["cd {0}".format(QP_ROOT_EZFIO) + ] + l_flag + ["make && ln -f {0} {1}".format(join(QP_ROOT, 'install', 'EZFIO',"lib","libezfio.a"), + EZFIO_LIB)] l_string = ["rule build_ezfio", " 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) - 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, ezfio_make_config, 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']) 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] @@ -704,5 +705,5 @@ if __name__ == "__main__": l_string += ninja_binaries_build(module_to_compile, l_children, 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)) diff --git a/scripts/compilation/read_compilation_cfg.py b/scripts/compilation/read_compilation_cfg.py index 592b017c..f3ca01ce 100755 --- a/scripts/compilation/read_compilation_cfg.py +++ b/scripts/compilation/read_compilation_cfg.py @@ -36,7 +36,7 @@ def get_compilation_option(pwd_cfg, flag_name): 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") print get_compilation_option(pwd_cfg, "FC") diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index 06b444c4..7e7482e8 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -21,11 +21,11 @@ Options: (aka all with the `interface: input` parameter) in `${pwd}` --ezfio_config Create the `${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` --ocaml Create the `Input_module.lower.ml` for the *qp_edit* --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 ocaml_global Create the qp_edit @@ -100,7 +100,7 @@ def get_type_dict(): # ~#~#~#~#~ # # P i c l e # # ~#~#~#~#~ # - qpackage_root = os.environ['QPACKAGE_ROOT'] + qpackage_root = os.environ['QP_ROOT'] # ~#~#~#~ # # 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) l_output = ["! DO NOT MODIFY BY HAND", - "! Created by $QPACKAGE_ROOT/scripts/ezfio_interface.py", + "! Created by $QP_ROOT/scripts/ezfio_interface.py", "! from file {0}/EZFIO.cfg".format(path_head), "\n"] @@ -452,7 +452,7 @@ def create_ezfio_config(dict_ezfio_cfg): def save_ezfio_config(module_lower, str_ezfio_config): """ Write the str_ezfio_config in - "$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower) + "$QP_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower) """ name = "{0}.ezfio_interface_config".format(module_lower) path = os.path.join(os.environ['QP_EZFIO'], "config", name) @@ -469,11 +469,11 @@ def create_ezfio_default(dict_ezfio_cfg): def save_ezfio_default(module_lower, str_ezfio_default): """ Write the str_ezfio_config in - "$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( - os.environ['QPACKAGE_ROOT']) + os.environ['QP_ROOT']) path = "{0}/{1}.ezfio_interface_default".format(root_ezfio_default, module_lower) 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): """ 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) with open(path, "w+") as f: @@ -598,7 +598,7 @@ def get_l_module_with_auto_generate_ocaml_lower(): # 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 # @@ -639,7 +639,7 @@ def create_ocaml_input_global(l_module_with_auto_generate_ocaml_lower): 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" 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): """ 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: 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): """ 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: 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 # # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~# # - qpackage_root_src = join(os.environ['QPACKAGE_ROOT'], "src") + qpackage_root_src = join(os.environ['QP_ROOT'], "src") l_module_with_ezfio = [] diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 0857f598..4cf96ca6 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -24,14 +24,14 @@ from functools import reduce try: - QPACKAGE_ROOT = os.environ["QPACKAGE_ROOT"] + QP_ROOT = os.environ["QP_ROOT"] except: - print "Error: QPACKAGE_ROOT environment variable not found." + print "Error: QP_ROOT environment variable not found." sys.exit(1) else: - sys.path = [QPACKAGE_ROOT + "/EZFIO/Python", - QPACKAGE_ROOT + "/resultsFile", - QPACKAGE_ROOT + "/scripts"] + sys.path + sys.path = [QP_ROOT + "/EZFIO/Python", + QP_ROOT + "/resultsFile", + QP_ROOT + "/scripts"] + sys.path # ~#~#~#~#~#~ # # I m p o r t # diff --git a/scripts/ezfio_interface/qp_edit_template b/scripts/ezfio_interface/qp_edit_template index 2990a193..218b21ae 100644 --- a/scripts/ezfio_interface/qp_edit_template +++ b/scripts/ezfio_interface/qp_edit_template @@ -260,7 +260,7 @@ Edit input data | Assert_failure (file, line, ch) as e -> begin 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"; (* restore_backup ezfio_file; *) raise e diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py index 85eb63d3..563a7a56 100755 --- a/scripts/generate_h_apply.py +++ b/scripts/generate_h_apply.py @@ -1,7 +1,7 @@ #!/usr/bin/env python 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() file.close() diff --git a/scripts/get_basis.sh b/scripts/get_basis.sh index 5db71852..bdc3a3aa 100755 --- a/scripts/get_basis.sh +++ b/scripts/get_basis.sh @@ -8,14 +8,14 @@ # Prints in stdout the name of a temporary file containing the basis set. # -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] then - print "The QPACKAGE_ROOT environment variable is not set." + print "The QP_ROOT environment variable is not set." print "Please reload the quantum_package.rc file." exit -1 fi -export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/ +export EMSL_API_ROOT="${QP_ROOT}"/install/EMSL_Basis/ export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH} tmpfile="$1" diff --git a/scripts/make_binary.sh b/scripts/make_binary.sh index 832be596..d18e0d04 100755 --- a/scripts/make_binary.sh +++ b/scripts/make_binary.sh @@ -6,15 +6,15 @@ # -# Check the QPACKAGE_ROOT directory -if [[ -z ${QPACKAGE_ROOT} ]] +# Check the QP_ROOT directory +if [[ -z ${QP_ROOT} ]] 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." exit 1 fi -cd ${QPACKAGE_ROOT} +cd ${QP_ROOT} if [[ -f quantum_package.rc \ && -f README.md \ && -d src \ @@ -35,7 +35,7 @@ fi # Build all sources -for dir in ${QPACKAGE_ROOT}/{src,ocaml} +for dir in ${QP_ROOT}/{src,ocaml} do make -C ${dir} if [[ $? -ne 0 ]] @@ -46,7 +46,7 @@ done # Copy the files in the static directory -QPACKAGE_STATIC=${QPACKAGE_ROOT}/quantum_package_static +QPACKAGE_STATIC=${QP_ROOT}/quantum_package_static function find_libs () { @@ -58,7 +58,7 @@ function find_libs () 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 ${FORTRAN_EXEC} do i=$(basename $i) - echo $i \$QPACKAGE_ROOT/bin/$i + echo $i \$QP_ROOT/bin/$i 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 -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" @@ -143,10 +143,10 @@ cp -- ${QPACKAGE_STATIC}/extra_lib/lib{[gi]omp*,mkl*,lapack*,blas*,z*} ${QPACKAG echo "Copying EMSL_Basis directory" # ---------------------------- -cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/ +cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/ if [[ $? -ne 0 ]] ; then - echo 'cp -r -- ${QPACKAGE_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/' + echo 'cp -r -- ${QP_ROOT}/EMSL_Basis ${QPACKAGE_STATIC}/' exit 1 fi @@ -155,10 +155,10 @@ fi echo "Copying scripts directory" # ------------------------- -cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/ +cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/ if [[ $? -ne 0 ]] ; then - echo 'cp -r -- ${QPACKAGE_ROOT}/scripts ${QPACKAGE_STATIC}/' + echo 'cp -r -- ${QP_ROOT}/scripts ${QPACKAGE_STATIC}/' exit 1 fi @@ -168,13 +168,13 @@ echo "Creating quantum_package.rc" # --------------------------- cat << EOF > ${QPACKAGE_STATIC}/quantum_package.rc -export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P ) -export LD_LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LD_LIBRARY_PATH} -export LIBRARY_PATH="\${QPACKAGE_ROOT}"/lib:\${LIBRARY_PATH} -export PYTHONPATH="\${QPACKAGE_ROOT}"/scripts:\${PYTHONPATH} -export PATH="\${QPACKAGE_ROOT}"/scripts:\${PATH} -export PATH="\${QPACKAGE_ROOT}"/bin:\${PATH} -export PATH="\${QPACKAGE_ROOT}"/ocaml:\${PATH} +export QP_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P ) +export LD_LIBRARY_PATH="\${QP_ROOT}"/lib:\${LD_LIBRARY_PATH} +export LIBRARY_PATH="\${QP_ROOT}"/lib:\${LIBRARY_PATH} +export PYTHONPATH="\${QP_ROOT}"/scripts:\${PYTHONPATH} +export PATH="\${QP_ROOT}"/scripts:\${PATH} +export PATH="\${QP_ROOT}"/bin:\${PATH} +export PATH="\${QP_ROOT}"/ocaml:\${PATH} EOF #exit 0 diff --git a/scripts/module/clean_modules.sh b/scripts/module/clean_modules.sh index 19db6f46..c4ec9dc4 100755 --- a/scripts/module/clean_modules.sh +++ b/scripts/module/clean_modules.sh @@ -2,13 +2,13 @@ # # Cleans a module directory -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." exit -1 fi -source ${QPACKAGE_ROOT}/scripts/qp_include.sh +source ${QP_ROOT}/scripts/qp_include.sh function do_clean() { diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh index 549eb3f6..2f530379 100755 --- a/scripts/module/create_executables_list.sh +++ b/scripts/module/create_executables_list.sh @@ -2,20 +2,20 @@ # # Thu Mar 26 01:27:14 CET 2015 -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." exit -1 fi -cd ${QPACKAGE_ROOT}/data +cd ${QP_ROOT}/data rm -f executables -EXES=$(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 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 diff --git a/scripts/module/create_gitignore.sh b/scripts/module/create_gitignore.sh index a56a54b0..dde75e70 100755 --- a/scripts/module/create_gitignore.sh +++ b/scripts/module/create_gitignore.sh @@ -5,13 +5,13 @@ # Tue Jan 13 14:18:05 CET 2015 # -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." exit -1 fi -source ${QPACKAGE_ROOT}/scripts/qp_include.sh +source ${QP_ROOT}/scripts/qp_include.sh function do_gitingore() diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index 6e9f0ba7..e8d58889 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -30,13 +30,13 @@ except ImportError: # Canot cache for namedtuple are not hashable 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, ...] """ d_ref = dict() - qpackage_root = os.environ['QPACKAGE_ROOT'] - dir_ = os.path.join(qpackage_root, 'src') + qp_root = os.environ['QP_ROOT'] + dir_ = os.path.join(qp_root, 'src') for o in os.listdir(dir_): diff --git a/scripts/module/qp_install_module.py b/scripts/module/qp_install_module.py index 11e8d7ea..2c5dd4fe 100755 --- a/scripts/module/qp_install_module.py +++ b/scripts/module/qp_install_module.py @@ -61,7 +61,7 @@ if __name__ == '__main__': elif arguments["create"]: l_children = arguments[""] - qpackage_root = os.environ['QPACKAGE_ROOT'] + qpackage_root = os.environ['QP_ROOT'] path = os.path.join(qpackage_root, "src", arguments[""]) print "You will create the module:" diff --git a/scripts/perturbation.py b/scripts/perturbation.py index 8b0f8b01..fab02b25 100755 --- a/scripts/perturbation.py +++ b/scripts/perturbation.py @@ -2,7 +2,7 @@ import os -Pert_dir = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/" +Pert_dir = os.environ["QP_ROOT"]+"/src/Perturbation/" perturbations = [] diff --git a/scripts/pseudo/put_pseudo_in_ezfio.py b/scripts/pseudo/put_pseudo_in_ezfio.py index d5dfb584..e11c8dc3 100755 --- a/scripts/pseudo/put_pseudo_in_ezfio.py +++ b/scripts/pseudo/put_pseudo_in_ezfio.py @@ -17,7 +17,7 @@ from docopt import docopt from subprocess import Popen, PIPE -qpackage_root = os.environ['QPACKAGE_ROOT'] +qpackage_root = os.environ['QP_ROOT'] EZFIO = "{0}/EZFIO".format(qpackage_root) sys.path = [EZFIO + "/Python"] + sys.path diff --git a/scripts/qp_include.sh b/scripts/qp_include.sh index 9146215f..f67e942f 100644 --- a/scripts/qp_include.sh +++ b/scripts/qp_include.sh @@ -13,23 +13,23 @@ function unique_list() function check_current_dir_is_src() { - if [[ "${PWD}" == "${QPACKAGE_ROOT}/src" ]] + if [[ "${PWD}" == "${QP_ROOT}/src" ]] then return 0 else - echo "Current directory should be \$QPACKAGE_ROOT/src" + echo "Current directory should be \$QP_ROOT/src" exit -1 fi } function check_current_dir_is_module() { - # If the prefix ${QPACKAGE_ROOT}/src/ can be removed from $PWD, it means that - # $PWD is somewhere below ${QPACKAGE_ROOT}/src/ so it is a module. - # If the prefix ${QPACKAGE_ROOT}/src/ can not be removed from $PWD, then - # "${PWD##${QPACKAGE_ROOT}/src/}" == "$PWD". + # If the prefix ${QP_ROOT}/src/ can be removed from $PWD, it means that + # $PWD is somewhere below ${QP_ROOT}/src/ so it is a module. + # If the prefix ${QP_ROOT}/src/ can not be removed from $PWD, then + # "${PWD##${QP_ROOT}/src/}" == "$PWD". - if [[ "${PWD##${QPACKAGE_ROOT}/src/}" != "$PWD" ]] + if [[ "${PWD##${QP_ROOT}/src/}" != "$PWD" ]] then return 0 else diff --git a/scripts/qp_set_frozen_core.py b/scripts/qp_set_frozen_core.py index bd36a2c0..843df4b3 100755 --- a/scripts/qp_set_frozen_core.py +++ b/scripts/qp_set_frozen_core.py @@ -3,7 +3,7 @@ import os 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 ezfio.set_filename(sys.argv[1]) diff --git a/scripts/save_current_mos.sh b/scripts/save_current_mos.sh index 36149ae2..4ad81e93 100755 --- a/scripts/save_current_mos.sh +++ b/scripts/save_current_mos.sh @@ -4,9 +4,9 @@ # directory, where xxx is the corresponding mo_label. # Wed Apr 2 14:35:15 CEST 2014 -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." exit -1 fi diff --git a/scripts/upgrade/upgrade_ezfio.sh b/scripts/upgrade/upgrade_ezfio.sh index c35a2dbd..71ee990a 100755 --- a/scripts/upgrade/upgrade_ezfio.sh +++ b/scripts/upgrade/upgrade_ezfio.sh @@ -3,24 +3,24 @@ # Upgrades the EZFIO library from the web. # Tue Nov 4 00:53:13 CET 2014 -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." fi -cd -- ${QPACKAGE_ROOT} -mv -- ${QPACKAGE_ROOT}/EZFIO ${QPACKAGE_ROOT}/EZFIO.old +cd -- ${QP_ROOT} +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 ]] then - rm -rf -- ${QPACKAGE_ROOT}/EZFIO.old + rm -rf -- ${QP_ROOT}/EZFIO.old echo "Successfully updated EZFIO" else - rm -rf -- ${QPACKAGE_ROOT}/EZFIO - mv -- ${QPACKAGE_ROOT}/EZFIO.old ${QPACKAGE_ROOT}/EZFIO + rm -rf -- ${QP_ROOT}/EZFIO + mv -- ${QP_ROOT}/EZFIO.old ${QP_ROOT}/EZFIO echo "Failed to update EZFIO" fi diff --git a/scripts/upgrade/upgrade_irpf90.sh b/scripts/upgrade/upgrade_irpf90.sh index dea48014..7f48614d 100755 --- a/scripts/upgrade/upgrade_irpf90.sh +++ b/scripts/upgrade/upgrade_irpf90.sh @@ -3,23 +3,23 @@ # Upgrades IRPF90 from the web. # Wed Mar 25 11:41:04 CET 2015 -if [[ -z ${QPACKAGE_ROOT} ]] +if [[ -z ${QP_ROOT} ]] 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." fi -cd -- ${QPACKAGE_ROOT} -mv -f -- ${QPACKAGE_ROOT}/irpf90 ${QPACKAGE_ROOT}/irpf90.old +cd -- ${QP_ROOT} +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 ]] then - rm -rf -- ${QPACKAGE_ROOT}/irpf90.old + rm -rf -- ${QP_ROOT}/irpf90.old echo "Successfully updated IRPF90" else - rm -rf -- ${QPACKAGE_ROOT}/irpf90 - mv -- ${QPACKAGE_ROOT}/irpf90.old ${QPACKAGE_ROOT}/irpf90 + rm -rf -- ${QP_ROOT}/irpf90 + mv -- ${QP_ROOT}/irpf90.old ${QP_ROOT}/irpf90 echo "Failed to update IRPF90" fi diff --git a/setup_environment.py b/setup_environment.py index 02bc204a..525f4636 100755 --- a/setup_environment.py +++ b/setup_environment.py @@ -13,9 +13,9 @@ from os.path import join # \_| |_ (_) |_) (_| | | | | | (_) # -QPACKAGE_ROOT = os.getcwd() -QPACKAGE_ROOT_BIN = join(QPACKAGE_ROOT, "bin") -QPACKAGE_ROOT_INSTALL = join(QPACKAGE_ROOT, "install") +QP_ROOT = os.getcwd() +QP_ROOT_BIN = join(QP_ROOT, "bin") +QP_ROOT_INSTALL = join(QP_ROOT, "install") d_dependancy = { "ocaml": ["m4", "curl", "zlib", "patch", "gcc"], @@ -42,58 +42,58 @@ path_github = {"head": "http://github.com/", "tail": "archive/master.tar.gz"} ocaml = Info( url='http://raw.github.com/ocaml/opam/master/shell/opam_installer.sh', description=' ocaml', - default_path=join(QPACKAGE_ROOT_BIN, "opam")) + default_path=join(QP_ROOT_BIN, "opam")) m4 = Info( url="http://ftp.gnu.org/gnu/m4/m4-latest.tar.gz", description=" m4", - default_path=join(QPACKAGE_ROOT_BIN, "m4")) + default_path=join(QP_ROOT_BIN, "m4")) curl = Info( url="http://qmcchem.ups-tlse.fr/files/scemama/curl-7.30.0.ermine.tar.bz2", description=" curl", - default_path=join(QPACKAGE_ROOT_BIN, "curl")) + default_path=join(QP_ROOT_BIN, "curl")) zlib = Info( url='http://zlib.net/zlib-1.2.8.tar.gz', description=' zlib', - default_path=join(QPACKAGE_ROOT_INSTALL, "zlib")) + default_path=join(QP_ROOT_INSTALL, "zlib")) path = Info( url='ftp://ftp.gnu.org/gnu/patch/patch-2.7.5.tar.gz', description=' path', - default_path=join(QPACKAGE_ROOT_BIN, "patch")) + default_path=join(QP_ROOT_BIN, "patch")) irpf90 = Info( url='{head}/scemama/irpf90/archive/v1.6.5.tar.gz'.format(**path_github), description=' irpf90', - default_path=join(QPACKAGE_ROOT_BIN, "irpf90")) + default_path=join(QP_ROOT_BIN, "irpf90")) docopt = Info( url='{head}/docopt/docopt/{tail}'.format(**path_github), description=' docop', - default_path=join(QPACKAGE_ROOT_INSTALL, "docopt")) + default_path=join(QP_ROOT_INSTALL, "docopt")) resultsFile = Info( url='{head}/LCPQ/resultsFile/{tail}'.format(**path_github), description=' resultsFile', - default_path=join(QPACKAGE_ROOT_INSTALL, "resultsFile")) + default_path=join(QP_ROOT_INSTALL, "resultsFile")) ninja = Info( url='{head}/martine/ninja/{tail}'.format(**path_github), description=' nina', - default_path=join(QPACKAGE_ROOT_BIN, "ninja")) + default_path=join(QP_ROOT_BIN, "ninja")) emsl = Info( url='{head}/LCPQ/EMSL_Basis_Set_Exchange_Local/{tail}'.format(** path_github), description=' emsl', - default_path=join(QPACKAGE_ROOT_INSTALL, "emsl")) + default_path=join(QP_ROOT_INSTALL, "emsl")) ezfio = Info( url='{head}/LCPQ/EZFIO/{tail}'.format(**path_github), description=' EZFIO', - default_path=join(QPACKAGE_ROOT_INSTALL, "EZFIO")) + default_path=join(QP_ROOT_INSTALL, "EZFIO")) d_info = dict() @@ -104,10 +104,10 @@ for m in ["ocaml", "m4", "curl", "zlib", "path", "irpf90", "docopt", l_need = [] -# _ -# |_ ._ _ _|_ o _ ._ -# | |_| | | (_ |_ | (_) | | -# +# _ +# |_ ._ _ _|_ o _ ._ +# | |_| | | (_ |_ | (_) | | +# def check_output(*popenargs, **kwargs): r"""Run command with arguments and return its output as a byte string. @@ -236,10 +236,10 @@ if "ninja" in l_need_genealogy: l_cmd = ["cd install;", "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) - + l_need_genealogy.remove("ninja") print """ # ~#~#~#~#~#~#~#~#~#~#~#~#~#~ # @@ -288,7 +288,7 @@ for need in l_need_genealogy: l_string += l_build -path = join(QPACKAGE_ROOT_INSTALL, "build.ninja") +path = join(QP_ROOT_INSTALL, "build.ninja") with open(path, "w+") as f: 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 folder in os.listdir(dir_): path = join(dir_, folder) @@ -323,25 +323,27 @@ for dir_ in python_path: def find_path(bin_): try: locate = l_installed[bin_] - except: + except KeyError: locate = d_info[bin_].default_path return locate 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 IRPF90={0}'.format(find_path("irpf90")), 'export NINJA={0}'.format(find_path("ninja")), - 'export PYTHONPATH=${{PYTHONPATH}}:{0}'.format(":".join(l_python)), '', - 'export PATH=${PATH}:${PYTHONPATH}:"${QPACKAGE_ROOT}"/bin', - 'export LD_LIBRARY_PATH="${QPACKAGE_ROOT}"/lib:${LD_LIBRARY_PATH}', - 'export LIBRARY_PATH="${QPACKAGE_ROOT}"/lib:${LIBRARY_PATH}', "" + 'export QP_PYTHON={0}'.format(":".join(l_python)), + "", + 'export PYTHONPATH="${PYTHONPATH}":"${QP_PYTHON}"', + 'export PATH="${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', "" ] -path = join(QPACKAGE_ROOT, "quantum_package.rc") +path = join(QP_ROOT, "quantum_package.rc") with open(path, "w+") as f: f.write("\n".join(l_rc)) diff --git a/src/Ezfio_files/output.irp.f b/src/Ezfio_files/output.irp.f index 1a45e865..ac693caf 100644 --- a/src/Ezfio_files/output.irp.f +++ b/src/Ezfio_files/output.irp.f @@ -10,7 +10,7 @@ END_PROVIDER BEGIN_SHELL [ /bin/bash ] - for NAME in $(\ls -d ${QPACKAGE_ROOT}/src/*/) + for NAME in $(\ls -d ${QP_ROOT}/src/*/) do NAME=$(basename ${NAME}) cat << EOF diff --git a/src/MOs/utils.irp.f b/src/MOs/utils.irp.f index 21d04c27..38357c5d 100644 --- a/src/MOs/utils.irp.f +++ b/src/MOs/utils.irp.f @@ -3,7 +3,7 @@ subroutine save_mos double precision, allocatable :: buffer(:,:) integer :: i,j - call system('$QPACKAGE_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) + call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call ezfio_set_mo_basis_mo_tot_num(mo_tot_num) call ezfio_set_mo_basis_mo_label(mo_label) diff --git a/src/Perturbation/perturbation.irp.f b/src/Perturbation/perturbation.irp.f index 57dd5ffa..208deab5 100644 --- a/src/Perturbation/perturbation.irp.f +++ b/src/Perturbation/perturbation.irp.f @@ -2,7 +2,7 @@ BEGIN_SHELL [ /usr/bin/env python ] from perturbation import perturbations import os -filename = os.environ["QPACKAGE_ROOT"]+"/src/Perturbation/perturbation.template.f" +filename = os.environ["QP_ROOT"]+"/src/Perturbation/perturbation.template.f" file = open(filename,'r') template = file.read() file.close() diff --git a/src/README.rst b/src/README.rst index f74a56f9..7d7560ea 100644 --- a/src/README.rst +++ b/src/README.rst @@ -31,7 +31,7 @@ Creating a new module ===================== Every new module should be created using the interactive ``create_module.sh`` -script located in the ``${QPACKAGE_ROOT}/scripts`` directory. This will create +script located in the ``${QP_ROOT}/scripts`` directory. This will create all the required files with correct templates. @@ -88,7 +88,7 @@ HTML, man, etc. Creating a shell script ======================= -Shell scripts should be located in the ``${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 should be always checked. For example, when creating a directory the existence of the directory has to be checked. diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py index 6fc13696..968c9759 100755 --- a/testing_no_regression/unit_test.py +++ b/testing_no_regression/unit_test.py @@ -5,9 +5,9 @@ import subprocess import os 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 from ezfio import ezfio