def main(args):
"""Installation main function."""
# call cleanup
cleanup()
# print welcome message
splash.welcome()
# --------------- COMPILING INTERNAL SOURCES -----------------------------
compiler = str(args.compiler)
# Running the Makefile to compile internal sources.
if compiler == "intel":
print("Compiler : intel\n")
shutil.copy("./sources/make.inc.intel", "./sources/make.inc")
elif compiler == "gfortran":
print("Compiler : gfortran\n")
shutil.copy("./sources/make.inc.gfortran", "./sources/make.inc")
print("Compiling internal sources...\n")
cmd = "cd sources; make clean; make all > internal.log 2>&1 "
out, err = subprocess.Popen(cmd,
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE).communicate()
# Checking if all internal sources have been compiled
file_list = [
"dmft.x",
"dmft_dos.x",
"libdmft.a",
"./dmft_ksum/dmft_ksum_band",
"./dmft_ksum/dmft_ksum_partial_band",
"./fort_kpt_tools/fort_kpt_tools.so",
]
result_array = []
for fi in file_list:
result = os.path.exists("./sources/" + fi)
result_array.append(result)
print("Compiled file %s exists : %s " % (fi, result))
if all(result_array):
print("Internal compilation complete.")
else:
print(
"Internal compilation failed! Check internal.log for details. Make sure make.inc.gfortran or make.inc.intel in sources points to the correct libraries."
)
sys.exit()
# --------------- COMPILING EXTERNAL SOURCES -----------------------------
# Download from Professor Haule's EDMFT website.
url = "http://hauleweb.rutgers.edu/downloads/EDMFTF.tgz"
print("\nCompiling external sources...")
print("Downloading sources from EDMFTF...")
r = requests.get(url, stream=True)
with open("./sources/EDMFTF.tgz", "wb") as edmft_file:
for chunk in r.iter_content(chunk_size=1024):
# writing one chunk at a time to pdf file
if chunk:
edmft_file.write(chunk)
# Extracting EDMFTF.tgz file
print("Extracting...\n")
tar = tarfile.open("./sources/EDMFTF.tgz")
tar.extractall("./sources/")
tar.close()
# Getting current EDMFTF folder
EDMFTF_list = []
for foldername in glob.glob("./sources/EDMFTF*/"):
EDMFTF_list.append(foldername)
EDMFTF_folder = EDMFTF_list[-1]
# Copy Makefile.in to /EDMFTF/src/ directory.
src_dir = EDMFTF_folder + "/src/"
shutil.copy("Makefile.in", src_dir)
# Compiling ctqmc
ctqmc_dir = EDMFTF_folder + "/src/impurity/ctqmc/"
print("Compiling ctqmc...")
cmd = "cd " + ctqmc_dir + "; make clean; make ctqmc > ctqmc.log 2>&1 "
out, err = subprocess.Popen(cmd,
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE).communicate()
if os.path.exists(ctqmc_dir + "ctqmc"):
print("Complete.\n")
else:
print("ctqmc compilation failed! Check ctqmc.log for details.")
sys.exit()
# Copy to bin directory
shutil.copy(ctqmc_dir + "ctqmc", "./bin/")
# Compiling atomd (gaunt.so, gutils.so)
atomd_dir = EDMFTF_folder + "/src/impurity/atomd/"
print("Compiling atomd : gaunt.so, gutils.so...")
cmd = "cd " + atomd_dir + "; make clean; make all > atomd.log 2>&1 "
out, err = subprocess.Popen(cmd,
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE).communicate()
if os.path.exists(atomd_dir + "gaunt.so") and os.path.exists(atomd_dir +
"gutils.so"):
print("Complete.\n")
else:
print("atomd compilation failed! Check atomd.log for details.")
sys.exit()
# Copy to bin directory
shutil.copy(atomd_dir + "gaunt.so", "./bin/")
shutil.copy(atomd_dir + "gutils.so", "./bin/")
# Compiling maxent_routines
maxent_dir = EDMFTF_folder + "/src/impurity/maxent_source/"
print("Compiling maxent_routines...")
cmd = "cd " + maxent_dir + "; make clean; make all > maxent_routines.log 2>&1 "
out, err = subprocess.Popen(cmd,
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE).communicate()
if os.path.exists(maxent_dir + "maxent_routines.so"):
print("Complete.\n")
else:
print(
"maxent_routines compilation failed! Check maxent_routines.log for details."
)
sys.exit()
# Copy to bin directory
shutil.copy(maxent_dir + "maxent_routines.so", "./bin/")
# Compiling skrams
skrams_dir = EDMFTF_folder + "/src/impurity/skrams/"
print("Compiling skrams...")
cmd = "cd " + skrams_dir + "; make clean; make all > skrams.log 2>&1 "
out, err = subprocess.Popen(cmd,
shell=True,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE).communicate()
if os.path.exists(skrams_dir + "skrams"):
print("Complete.\n")
else:
print("skrams compilation failed! Check skrams.log for details.")
sys.exit()
# Copy to bin directory
shutil.copy(skrams_dir + "skrams", "./bin/")
# Compilation complete
print("DMFTwDFT compilation complete!")
print(
"Please add the bin directory to $PATH and $PYTHONPATH variables in your .bashrc."
)
print("Thank you!")
def main(args):
"""Installation main function."""
# call cleanup
cleanup()
# print welcome message
splash.welcome()
# --------------- COMPILING INTERNAL SOURCES -----------------------------
compiler = str(args.compiler)
# Running the Makefile to compile internal sources.
if compiler == "intel":
print("Compiler : intel\n")
shutil.copy("./sources/intel.make.inc", "./sources/make.inc")
elif compiler == "gfortran":
print("Compiler : gfortran\n")
shutil.copy("./sources/gfortran.make.inc", "./sources/make.inc")
# Read LALIB from Makefile.in for lapack and blas library location
# and append it to LIBS in make.inc.
# Repeat for FFLAGS and append to FCOPTS in make.inc.
fp = open("Makefile.in", "r")
data = fp.read()
fp.close()
# Appending LALIBS as LIBS in make.inc
lalib = findall(r"LALIB\s*=\s*([-_.a-zA-Z0-9\s\/]*)(?:\n|#)", data)
libs = "LIBS += " + str(lalib[0])
fflags = findall(r"FFLAGSEXTRA\s*=\s*([-_.a-zA-Z0-9\s\/]*)(?:\n|#)", data)
if len(fflags) > 0:
fcopts = "FCOPTS += " + str(fflags[0])
else:
fcopts = ""
fo = open("./sources/make.inc", "a")
fo.write(libs + "\n")
fo.write(fcopts)
fo.close()
print("Compiling internal sources...\n")
cmd = "cd sources; make clean; make all > internal.log 2>&1 "
out, err = subprocess.Popen(
cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE
).communicate()
# Checking if all internal sources have been compiled
file_list = [
"dmft.x",
"dmft_dos.x",
"libdmft.a",
"./dmft_ksum/dmft_ksum_band",
"./dmft_ksum/dmft_ksum_partial_band",
]
result_array = []
for fi in file_list:
result = os.path.exists("./sources/" + fi)
result_array.append(result)
print("Compiled file %s exists : %s " % (fi, result))
if all(result_array):
print("Internal compilation complete.")
else:
print(
"Internal compilation failed! Check internal.log for details. Make sure Makefile.in points to the correct lapack, blas and gsl libraries. You can try to install internal sources manually within the sources directory by modifying make.inc. Run with -ignore to bypass."
)
if not args.ignore:
sys.exit()
# --------------- COMPILING EXTERNAL SOURCES -----------------------------
# Download from Professor Haule's EDMFT website.
url = "http://hauleweb.rutgers.edu/downloads/EDMFTF.tgz"
print("\nCompiling external sources...")
print("Downloading sources from EDMFTF...")
r = requests.get(url, stream=True)
with open("./sources/EDMFTF.tgz", "wb") as edmft_file:
for chunk in r.iter_content(chunk_size=1024):
# writing one chunk at a time to pdf file
if chunk:
edmft_file.write(chunk)
# Extracting EDMFTF.tgz file
print("Extracting...\n")
tar = tarfile.open("./sources/EDMFTF.tgz")
tar.extractall("./sources/")
tar.close()
# Getting current EDMFTF folder
EDMFTF_list = []
for foldername in glob.glob("./sources/EDMFTF*/"):
EDMFTF_list.append(foldername)
EDMFTF_folder = EDMFTF_list[-1]
# Copy Makefile.in to /EDMFTF/src/ directory.
src_dir = EDMFTF_folder + "/src/"
shutil.copy("Makefile.in", src_dir)
# Compiling ctqmc
ctqmc_dir = EDMFTF_folder + "/src/impurity/ctqmc/"
print("Compiling ctqmc...")
cmd = "cd " + ctqmc_dir + "; make clean; make ctqmc > ctqmc.log 2>&1 "
out, err = subprocess.Popen(
cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE
).communicate()
if os.path.exists(ctqmc_dir + "ctqmc"):
print("Complete.\n")
# Copy to bin directory
shutil.copy(ctqmc_dir + "ctqmc", "./bin/")
else:
print(
"ctqmc compilation failed! Check ctqmc.log for details. Run with -ignore to bypass."
)
if not args.ignore:
sys.exit()
# Compiling atomd (gaunt.so, gutils.so)
atomd_dir = EDMFTF_folder + "/src/impurity/atomd/"
print("Compiling atomd : gaunt.so, gutils.so...")
cmd = "cd " + atomd_dir + "; make clean; make all > atomd.log 2>&1 "
out, err = subprocess.Popen(
cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE
).communicate()
if os.path.exists(atomd_dir + "gaunt.so") and os.path.exists(
atomd_dir + "gutils.so"
):
print("Complete.\n")
# Copy to bin directory
shutil.copy(atomd_dir + "gaunt.so", "./bin/")
shutil.copy(atomd_dir + "gutils.so", "./bin/")
else:
print(
"atomd compilation failed! Check atomd.log for details. Run with -ignore to bypass."
)
if not args.ignore:
sys.exit()
# Compiling maxent_routines
maxent_dir = EDMFTF_folder + "/src/impurity/maxent_source/"
print("Compiling maxent_routines...")
cmd = "cd " + maxent_dir + "; make clean; make all > maxent_routines.log 2>&1 "
out, err = subprocess.Popen(
cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE
).communicate()
if os.path.exists(maxent_dir + "maxent_routines.so"):
print("Complete.\n")
# Copy to bin directory
shutil.copy(maxent_dir + "maxent_routines.so", "./bin/")
else:
print(
"maxent_routines compilation failed! Check maxent_routines.log for details. Run with -ignore to bypass."
)
if not args.ignore:
sys.exit()
# Compiling skrams
skrams_dir = EDMFTF_folder + "/src/impurity/skrams/"
print("Compiling skrams...")
cmd = "cd " + skrams_dir + "; make clean; make all > skrams.log 2>&1 "
out, err = subprocess.Popen(
cmd, shell=True, stdout=subprocess.PIPE, stderr=subprocess.PIPE
).communicate()
if os.path.exists(skrams_dir + "skrams"):
print("Complete.\n")
# Copy to bin directory
shutil.copy(skrams_dir + "skrams", "./bin/")
else:
print(
"skrams compilation failed! Check skrams.log for details. Run with -ignore to bypass."
)
if not args.ignore:
sys.exit()
# Compilation complete
print("DMFTwDFT compilation complete!")
print(
"Please add the bin directory to $PATH and $PYTHONPATH variables in your .bashrc."
)
print("Thank you!")
args.xwt,
args.ywt,
args.zwt,
args.strang,
args.begin,
args.kpt,
)
if __name__ == "__main__":
# top level parser
# print(
# "\n----------------------------------------------- \n| Welcome to the DMFTwDFT post-processing tool |\n-----------------------------------------------\n"
# )
welcome()
des = "This script performs Analytic Contiunation, Density of States and Band structure calculations from DMFTwDFT outputs."
parser = argparse.ArgumentParser(description=des,
formatter_class=RawTextHelpFormatter)
subparsers = parser.add_subparsers(help="sub-command help")
# parser for ac
parser_ac = subparsers.add_parser("ac", help="Analytic Continuation")
parser_ac.add_argument(
"-siglistindx",
default=2,
type=int,
help="How many last self energy files to average?",
)
parser_ac.set_defaults(func=PostProcess().anal_cont)
