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