diff options
Diffstat (limited to 'gnu/packages')
| -rw-r--r-- | gnu/packages/chemistry.scm | 4 | ||||
| -rw-r--r-- | gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch | 34 |
2 files changed, 37 insertions, 1 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index a81c14b43c..418b4be2f4 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -213,7 +213,9 @@ NumPy < 1.9.") version "/" name "-" version ".tar.gz")) (sha256 (base32 - "1z3d6xm70dpfikhwdnbzc66j2l49vq105ch041wivrfz5ic3ch90")))) + "1z3d6xm70dpfikhwdnbzc66j2l49vq105ch041wivrfz5ic3ch90")) + (patches + (search-patches "openbabel-fix-crash-on-nwchem-output.patch")))) (build-system cmake-build-system) (arguments `(#:configure-flags diff --git a/gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch b/gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch new file mode 100644 index 0000000000..879df026a1 --- /dev/null +++ b/gnu/packages/patches/openbabel-fix-crash-on-nwchem-output.patch @@ -0,0 +1,34 @@ +From 52cea818bf68f8a2d3c48d55d00c2f8b7da25e4c Mon Sep 17 00:00:00 2001 +From: Daniel Hogan <daniel.hogan@usask.ca> +Date: Tue, 28 Mar 2017 22:21:18 -0600 +Subject: [PATCH] Remove delete statement. + +When from_scratch is true, coordinates is not allocated. A separate if +statement was added to handle the case when from_scratch is true that +does not try to free coordinates. +--- + src/formats/nwchemformat.cpp | 9 ++++++--- + 1 file changed, 6 insertions(+), 3 deletions(-) + +diff --git a/src/formats/nwchemformat.cpp b/src/formats/nwchemformat.cpp +index 6f625ad5b..79298555f 100644 +--- a/src/formats/nwchemformat.cpp ++++ b/src/formats/nwchemformat.cpp +@@ -232,11 +232,14 @@ static const char* OPTIMIZATION_END_PATTERN = " Optimization converged"; + break; + tokenize(vs,buffer); + } +- if ((from_scratch)||(i != natoms)) +- { ++ if (from_scratch) ++ { ++ return; ++ } ++ if (i != natoms) { + delete[] coordinates; + return; +- } ++ } + molecule->AddConformer(coordinates); + } + |