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remove -ffast-math compiler flag #4220

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Aug 2, 2023
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12 changes: 11 additions & 1 deletion package/CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -14,11 +14,16 @@ The rules for this file:

------------------------------------------------------------------------------

??/??/?? IAlibay, jaclark5, MohitKumar020291, orionarcher, xhgchen, ztimol
??/??/?? IAlibay, jaclark5, MohitKumar020291, orionarcher, xhgchen,
ztimol, orbeckst


* 2.6.0

Fixes
* Fix AtomGroup.center_of_charge(..., unwrap=True) giving
inconsistent (but scientifically correct) results on Intel macOS
(Issue #4211)
* Fix Boltzmann typo in `units.py` (PR #4214, Issue #4213)
* Fix deletion of bond/angle/dihedral types (PR #4003, Issue #4001)
* CRD, PQR, and PDBQT writers now write BZ2 and GZ files if requested
Expand All @@ -30,6 +35,11 @@ Enhancements
(Issue #3546)

Changes
* Removed `-ffast-math` compiler flag to avoid potentially incorrect
floating point results in MDAnalysis *and* other codes when
MDAnalysis shared libraries are loaded --- see
https://moyix.blogspot.com/2022/09/someones-been-messing-with-my-subnormals.html
(Issues #3821, #4211)
* Atom ID representation order updated to match that of associated
AtomGroup indices.
(PR #4191, Issue #4181)
Expand Down
2 changes: 1 addition & 1 deletion package/setup.py
Original file line number Diff line number Diff line change
Expand Up @@ -268,7 +268,7 @@ def extensions(config):
use_openmp = config.get('use_openmp', default=True)
annotate_cython = config.get('annotate_cython', default=False)

extra_compile_args = ['-std=c99', '-ffast-math', '-O3', '-funroll-loops',
extra_compile_args = ['-std=c99', '-O3', '-funroll-loops',
'-fsigned-zeros'] # see #2722
define_macros = []
if config.get('debug_cflags', default=False):
Expand Down