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msspec_python3
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Fix log file parameter in calculator for spec 

The 'txt' keyword of the calculator is working for spec.
This option is still not working for phagen due to stdout
descriptor hardcoded in the Fortran code of phagen. Will
fix it later.
This commit is contained in:
Sylvain Tricot 2025-06-23 13:58:23 +02:00
parent e45373926b
commit 5982a56cd7
2 changed files with 10 additions and 5 deletions
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12
src/msspec/calculator.py
View File

@ -17,7 +17,7 @@
# along with this msspec. If not, see <http://www.gnu.org/licenses/>. # along with this msspec. If not, see <http://www.gnu.org/licenses/>.
# #
# Source file : src/msspec/calculator.py # Source file : src/msspec/calculator.py
# Last modified: Thu, 13 Mar 2025 11:20:31 +0100 # Last modified: Mon, 23 Jun 2025 13:58:23 +0200
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr> # Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
@ -113,13 +113,14 @@ class _MSCALCULATOR(Calculator):
def __init__(self, spectroscopy='PED', algorithm='expansion', def __init__(self, spectroscopy='PED', algorithm='expansion',
polarization=None, dichroism=None, spinpol=False, polarization=None, dichroism=None, spinpol=False,
folder='./calc', txt='-', **kwargs): folder='./calc', txt='-', **kwargs):
self.txt = txt
stdout = sys.stdout stdout = sys.stdout
if isinstance(txt, str) and txt != '-': #if isinstance(txt, str) and txt != '-':
stdout = open(txt, 'w') # stdout = open(txt, 'w')
#elif isinstance(txt, buffer): #elif isinstance(txt, buffer):
# stdout = txt # stdout = txt
elif txt == None: #elif txt == None:
stdout = open('/dev/null', 'a') # stdout = open('/dev/null', 'a')
#set_log_output(stdout) #set_log_output(stdout)
######################################################################## ########################################################################
LOGGER.debug('Initialization of %s', self.__class__.__name__) LOGGER.debug('Initialization of %s', self.__class__.__name__)
@ -172,6 +173,7 @@ class _MSCALCULATOR(Calculator):
self.global_parameters, self.phagen_parameters, self.spec_parameters) self.global_parameters, self.phagen_parameters, self.spec_parameters)
# initialize all parameters with defaults values # initialize all parameters with defaults values
self.spec_parameters.output_log = txt
LOGGER.info("Set default values =========================================") LOGGER.info("Set default values =========================================")
for p in (list(self.global_parameters) + for p in (list(self.global_parameters) +
list(self.muffintin_parameters) + list(self.muffintin_parameters) +

3
src/msspec/spec/fortran/common_sub/read_data.f
View File

@ -922,6 +922,9 @@ C
READ(ICOM,34) OUTFILE2,IUO2 READ(ICOM,34) OUTFILE2,IUO2
READ(ICOM,34) OUTFILE3,IUO3 READ(ICOM,34) OUTFILE3,IUO3
READ(ICOM,34) OUTFILE4,IUO4 READ(ICOM,34) OUTFILE4,IUO4
IF(.NOT.(OUTFILE1.EQ.'-')) THEN
OPEN(UNIT=IUO1, FILE=OUTFILE1, STATUS='UNKNOWN')
ENDIF
C C
IUSCR=MAX0(ICOM,IUI2,IUI3,IUI4,IUI5,IUI6,IUI7,IUI8,IUI9,IUO1,IUO2, IUSCR=MAX0(ICOM,IUI2,IUI3,IUI4,IUI5,IUI6,IUI7,IUI8,IUI9,IUO1,IUO2,
&IUO3,IUO4)+1 &IUO3,IUO4)+1