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Merge pull request #38 from TApplencourt/master

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Change in EZFIO.cfg
This commit is contained in:
Anthony Scemama 2015-03-25 20:51:29 +01:00
commit fed3bdcacf
5 changed files with 135 additions and 80 deletions
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21
INSTALL.md
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@ -3,24 +3,27 @@
## Requirements
* curl
* wget
* m4
* GNU make
* Intel Fortran compiler
* Python
* Fortran compiler (ifort or gfortran)
* Python 2.7 or new
* Bash
By default, the Ocaml compiler will be installed in `$HOME/ocamlbrew`.
To install it somewhere else, set the `$OCAMLBREW_BASE` environment
variable to the required destination, for example:
## Installing <<Normaly>>
export OCAMLBREW_BASE=/usr/local/ocamlbrew
1) Run `./setup_environment.sh`
It will doawnload and install all the requirement
(Installing OCaml will take somme time 20min)
For more info about the Ocaml installation, check the ocamlbrew
website : https://github.com/hcarty/ocamlbrew
2) `source /home/razoa/quantum_package/quantum_package.rc`
It containt all the environement variable neeeded by the quantum package
3) Create the Makefile.config who containt all the flag needed by the compilator.
(`cp ./src/Makefile.config.gfortran ./src/Makefile.config`)
4) make build
It will compile all the fortran
## Installing behind a firewall

171
scripts/ezfio_interface.py
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@ -32,8 +32,6 @@ from collections import defaultdict
from collections import namedtuple
Type = namedtuple('Type', 'ocaml fortran')
def bool_convertor(b):
return ( b.lower() in [ "true", ".true." ] )
def get_type_dict():
@ -62,13 +60,13 @@ def get_type_dict():
# ~#~#~#~#~#~#~#~ #
fancy_type['integer'] = Type("int", "integer")
fancy_type['int' ] = Type("int", "integer")
fancy_type['int'] = Type("int", "integer")
fancy_type['float' ] = Type("float", "double precision")
fancy_type['float'] = Type("float", "double precision")
fancy_type['double precision'] = Type("float", "double precision")
fancy_type['logical'] = Type("bool", "logical")
fancy_type['bool' ] = Type("bool", "logical")
fancy_type['bool'] = Type("bool", "logical")
# ~#~#~#~#~#~#~#~ #
# q p _ t y p e s #
@ -92,18 +90,39 @@ def get_type_dict():
type_dict = get_type_dict()
def get_dict_config_file(config_file_path,folder):
def get_dict_config_file(config_file_path, module_lower):
"""
Read a ezfio.cfg
Return a dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
Input:
config_file_path is the config file path
(for example FULL_PATH/EZFIO.cfg)
module_lower is the MODULE name lowered
(Ex fullci)
Return a dict d[provider_name] = {type,
doc,
ezfio_name,
ezfio_dir,
interface,
default}
Type : Is a fancy_type named typle who containt fortran and ocaml type
doc : Is the doc
ezfio_name : Will be the name of the file
ezfio_dir : Will be the folder who containt the ezfio_name
* /ezfio_dir/ezfio_name
* equal to MODULE_lower name for the moment.
interface : The provider is a imput or a output
if is a output:
default : The default value
"""
# ~#~#~#~ #
# I n i t #
# ~#~#~#~ #
d = defaultdict(dict)
list_option_required = ["default", "doc"]
list_option = ["ezfio_name", "output"]
l_info_required = ["doc", "interface"]
l_info_optional = ["ezfio_name"]
# ~#~#~#~#~#~#~#~#~#~#~ #
# L o a d _ C o n f i g #
@ -116,43 +135,63 @@ def get_dict_config_file(config_file_path,folder):
# F i l l _ d i c t #
# ~#~#~#~#~#~#~#~#~ #
provider_names = config_file.sections()
for p in provider_names:
provider_name = p.lower()
default_d = {"ezfio_name": provider_name, "output": "false" }
def error(o, p, c):
"o option ; p provider_name ;c config_file_path"
print "You need a {0} for {1} in {2}".format(o, p, c)
for section in config_file.sections():
# pvd = provider
pvd = section.lower()
# Create the dictionary who containt the value per default
d_default = {"ezfio_name": pvd}
# Set the ezfio_dir
d[pvd]["ezfio_dir"] = module_lower
# Check if type if avalaible
type_ = config_file.get(p, "type")
type_ = config_file.get(section, "type")
if type_ not in type_dict:
print "{0} not avalaible. Choose in:".format(type_)
print ", ".join([i for i in type_dict])
sys.exit(1)
else:
d[provider_name]["type"] = type_dict[type_]
d[pvd]["type"] = type_dict[type_]
# Fill the dict with allother the information
for k in list_option_required:
# Fill the dict with REQUIRED information
for option in l_info_required:
try:
d[provider_name][k] = config_file.get(p, k)
d[pvd][option] = config_file.get(section, option)
except ConfigParser.NoOptionError:
print "You need a {0} for {1} in {2}".format(k,
provider_name,
config_file_path)
d[provider_name]["ezfio_dir"] = folder
for k in list_option:
try:
d[provider_name][k] = config_file.get(p, k).lower()
except ConfigParser.NoOptionError:
d[provider_name][k] = default_d[k]
error(option, pvd, config_file_path)
sys.exit(1)
# Convert string to bool
d[provider_name]["output"] = bool_convertor(d[provider_name]["output"])
# Fill the dict with OPTIONAL information
for option in l_info_optional:
try:
d[pvd][option] = config_file.get(section, option).lower()
except ConfigParser.NoOptionError:
d[pvd][option] = d_default[option]
# If interface is output we need a default value information
if d[pvd]["interface"] == "output":
try:
d[pvd]["default"] = config_file.get(section, "default")
except ConfigParser.NoOptionError:
error("default", pvd, config_file_path)
sys.exit(1)
return dict(d)
def create_ezfio_provider(dict_ezfio_cfg):
"""
From dict d[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
From dict d[provider_name] = {type,
doc,
ezfio_name,
ezfio_dir,
interface,
default}
create the a list who containt all the code for the provider
return [code, ...]
"""
@ -162,7 +201,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
ez_p = EZFIO_Provider()
for provider_name, dict_info in dict_ezfio_cfg.iteritems():
if not dict_info["output"]:
if "default" in dict_info:
ez_p.set_type(dict_info['type'].fortran)
ez_p.set_name(provider_name)
ez_p.set_doc(dict_info['doc'])
@ -178,8 +217,7 @@ def create_ezfio_provider(dict_ezfio_cfg):
def save_ezfio_provider(path_head, dict_code_provider):
"""
Write in "ezfio_interface.irp.f" the
value of dict_code_provider
Write in path_head/"ezfio_interface.irp.f" the value of dict_code_provider
"""
path = "{0}/ezfio_interface.irp.f".format(path_head)
@ -195,74 +233,79 @@ def save_ezfio_provider(path_head, dict_code_provider):
f.write(code + "\n")
def create_ezfio_config(dict_ezfio_cfg, opt, folder):
def create_ezfio_config(dict_ezfio_cfg, opt, module_lower):
"""
From dict_ezfio_cfg[provider_name] = {type, default, ezfio_name,ezfio_dir,doc}
Return the string ezfio_interface_config
"""
result = [ folder ]
lenmax = max( [ len(i) for i in dict_ezfio_cfg ] )+2
result = [module_lower]
lenmax = max([len(i) for i in dict_ezfio_cfg]) + 2
l = sorted(dict_ezfio_cfg.keys())
for provider_name in l:
provider_info = dict_ezfio_cfg[provider_name]
s = " {0} {1}".format( provider_name.lower().ljust(lenmax), provider_info["type"].fortran )
result.append(s)
provider_info = dict_ezfio_cfg[provider_name]
s = " {0} {1}".format(
provider_name.lower().ljust(lenmax),
provider_info["type"].fortran)
result.append(s)
return "\n".join(result)
def save_ezfio_config(folder, str_ezfio_config):
def save_ezfio_config(module_lower, str_ezfio_config):
"""
Write the str_ezfio_config in
$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(folder)
$QPACKAGE_ROOT/EZFIO/{0}.ezfio_interface_config".format(module_lower)
"""
ezfio_dir = "{0}/EZFIO".format(os.environ['QPACKAGE_ROOT'])
path = "{0}/config/{1}.ezfio_interface_config".format(ezfio_dir,
folder)
module_lower)
print "Path = {}".format(path)
with open(path, "w") as f:
f.write(str_ezfio_config)
def main():
"""Take in argument a EZFIO.cfg"""
"""
Two condition:
-Take the EZFIO.cfg path in arg
or
-Look if EZFIO.cfg is present in the pwd
"""
try:
path = sys.argv[1]
config_file_path = sys.argv[1]
except:
path = "EZFIO.cfg"
if "EZFIO.cfg" not in os.listdir(os.getcwd()):
sys.exit(0)
config_file_path = "EZFIO.cfg"
if "EZFIO.cfg" not in os.listdir(os.getcwd()):
sys.exit(0)
path = os.path.expanduser(path)
path = os.path.expandvars(path)
path = os.path.abspath(path)
print path
config_file_path = os.path.expanduser(config_file_path)
config_file_path = os.path.expandvars(config_file_path)
config_file_path = os.path.abspath(config_file_path)
print config_file_path
path_dirname = os.path.dirname(path)
folder = [i for i in path_dirname.split("/") if i][-1]
folder = folder.lower()
path_dirname = os.path.dirname(config_file_path)
module = [i for i in path_dirname.split("/") if i][-1]
module_lower = module.lower()
print "Find a EZFIO.cfg in {}".format(path)
dict_info_provider = get_dict_config_file(path,folder)
print "Read {0}".format(config_file_path)
dict_info_provider = get_dict_config_file(config_file_path, module_lower)
print "Generating the ezfio_interface.irp.f: \n"
d_config = create_ezfio_provider(dict_info_provider)
# for provider, code in d_config.iteritems():
# print code
print "Saving the ezfio_interface.irp.f"
save_ezfio_provider(path_dirname, d_config)
print "Generating the ezfio_config"
config_ezfio = create_ezfio_config(dict_info_provider, "config", folder)
# print config_ezfio
config_ezfio = create_ezfio_config(dict_info_provider, "config", module_lower)
print "Saving ezfio_config"
save_ezfio_config(folder, config_ezfio)
save_ezfio_config(module_lower, config_ezfio)
if __name__ == "__main__":
main()
main()

6
scripts/install_ocaml.sh
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@ -49,10 +49,14 @@ scripts/fetch_from_web.py "https://raw.github.com/ocaml/opam/master/shell/opam_i
chmod +x opam_installer.sh
echo N | ./opam_installer.sh ${QPACKAGE_ROOT}/bin
if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]]; then
if [[ ! -f ${QPACKAGE_ROOT}/bin/opam ]]
then
echo "Installation of OPAM failed"
exit 2
else
rm "opam_installer.sh"
fi
${QPACKAGE_ROOT}/bin/opam config setup -a --dot-profile ${QPACKAGE_ROOT}/quantum_package.rc
source ${QPACKAGE_ROOT}/quantum_package.rc

2
scripts/install_zlib.sh
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@ -23,7 +23,7 @@ EOF
gcc /tmp/main.c -lz
if [[ $? -eq 0 ]]
then
rm /tmp/main.c
rm /tmp/main.c "a.out"
exit 0
fi
rm /tmp/main.c

13
src/Full_CI/EZFIO.cfg
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@ -1,37 +1,42 @@
[N_det_max_fci]
doc: Max number of determinants in the wave function
type: Det_number_max
doc: Max number of determinants in the wave function
interface: output
default: 10000
[N_det_max_fci_property]
doc: Max number of determinants in the wave function when you select for a given property
type: Det_number_max
doc: Max number of determinants in the wave function when you select for a given property
interface: output
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
interface: output
default: true
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state is lower
than pt2_max in absolute value
interface: output
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
interface: output
default: 0.75
[energy]
type: double precision
doc: "Calculated Full CI energy"
output: true
interface: input
[energy_pt2]
type: double precision
doc: "Calculated Full CI energy"
output: true
interface: input