diff --git a/src/msspec/calculator.py b/src/msspec/calculator.py index af2b6f4..52c2f9e 100644 --- a/src/msspec/calculator.py +++ b/src/msspec/calculator.py @@ -17,7 +17,7 @@ # along with this msspec. If not, see . # # 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 @@ -113,13 +113,14 @@ class _MSCALCULATOR(Calculator): def __init__(self, spectroscopy='PED', algorithm='expansion', polarization=None, dichroism=None, spinpol=False, folder='./calc', txt='-', **kwargs): + self.txt = txt stdout = sys.stdout - if isinstance(txt, str) and txt != '-': - stdout = open(txt, 'w') + #if isinstance(txt, str) and txt != '-': + # stdout = open(txt, 'w') #elif isinstance(txt, buffer): # stdout = txt - elif txt == None: - stdout = open('/dev/null', 'a') + #elif txt == None: + # stdout = open('/dev/null', 'a') #set_log_output(stdout) ######################################################################## LOGGER.debug('Initialization of %s', self.__class__.__name__) @@ -172,6 +173,7 @@ class _MSCALCULATOR(Calculator): self.global_parameters, self.phagen_parameters, self.spec_parameters) # initialize all parameters with defaults values + self.spec_parameters.output_log = txt LOGGER.info("Set default values =========================================") for p in (list(self.global_parameters) + list(self.muffintin_parameters) + diff --git a/src/msspec/spec/fortran/common_sub/read_data.f b/src/msspec/spec/fortran/common_sub/read_data.f index adee88e..38bb40b 100644 --- a/src/msspec/spec/fortran/common_sub/read_data.f +++ b/src/msspec/spec/fortran/common_sub/read_data.f @@ -922,6 +922,9 @@ C READ(ICOM,34) OUTFILE2,IUO2 READ(ICOM,34) OUTFILE3,IUO3 READ(ICOM,34) OUTFILE4,IUO4 + IF(.NOT.(OUTFILE1.EQ.'-')) THEN + OPEN(UNIT=IUO1, FILE=OUTFILE1, STATUS='UNKNOWN') + ENDIF C IUSCR=MAX0(ICOM,IUI2,IUI3,IUI4,IUI5,IUI6,IUI7,IUI8,IUI9,IUO1,IUO2, &IUO3,IUO4)+1