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Merge branch 'master' into stable_fixes
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junghans committed Jan 12, 2021
2 parents d124e13 + 9c825f1 commit 5dfca7b
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1 change: 1 addition & 0 deletions CHANGELOG.rst
Expand Up @@ -90,6 +90,7 @@ Version 2021-dev
- fixed density analysis options (#627)
- Use libint transformation matrices (#630)
- Added script to extract orbitals from qmmm statefile (#629)
- clean up XTP app message (#631)

Version 1.6.4 (released 12.01.21)
=================================
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3 changes: 1 addition & 2 deletions src/tools/xtp_parallel.cc
@@ -1,5 +1,5 @@
/*
* Copyright 2009-2020 The VOTCA Development Team
* Copyright 2009-2021 The VOTCA Development Team
* (http://www.votca.org)
*
* Licensed under the Apache License, Version 2.0 (the "License")
Expand Down Expand Up @@ -90,7 +90,6 @@ bool XtpParallel::EvaluateOptions() {
}

if (xtp::JobCalculators().IsRegistered(calc_string[0])) {
cout << " This is a XTP app" << endl;
xtp::JobApplication::SetCalculator(
xtp::JobCalculators().Create(calc_string[0]));
} else {
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