ValeevGroup/mpqc
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
C++
Issues
- 1
Please tag releases
#59 opened by tillea - 0
Release 2.3.1 fails to build with GCC-11
#60 opened by tillea - 0
Error building
#58 opened by alejandrogallo - 3
error: in-class initializer for static data member of type 'const double' requires 'constexpr' specifier
#57 opened by yurivict - 6
Build fails with clang-6: error: 'xsgetn' is a protected member of 'std::__1::basic_streambuf<char>'
#56 opened by yurivict - 1
- 4
Tag for each release
#27 opened by cicku - 1
lib/math/symmetry/pointgrouptest fails
#8 opened by evaleev - 1
messtest hangs
#6 opened by evaleev - 2
CADFCLHF varies from the "correct" result is using multiple MPI ranks and multiple threads
#12 opened by evaleev - 2
- 1
Eigen3 related build failure in compute_k.cc
#54 opened by mbanck - 1
Build failure regarding TA namespace
#53 opened by mbanck - 2
Not ported to libint-2.1.0 yet
#51 opened by mbanck - 8
ARMCI library from external/ARMCI no longer available and support for external libs broken
#43 opened by mbanck - 6
- 0
- 1
revert back to MP2-style (not CC-style) (2)_CABS
#47 opened by evaleev - 11
- 2
compile error with intel/2015.483 due to boost
#39 opened by pchong90 - 1
MPQC without new features fails to build
#10 opened by calewis - 1
'make' fails if configured with '--unittest'
#23 opened by evaleev - 1
- 2
PSI3 auto-build failed on MAC
#42 opened by pchong90 - 0
Compile error on 32bit architectures
#45 opened by mbanck - 1
unknown bug in pt2r12 that leads to wrong result
#26 opened by pchong90 - 1
- 3
- 5
- 1
HAVE_POSIX_SPAWN macro not defined corretly?
#37 opened by pchong90 - 4
optimize fail at update atomic coordinates
#36 opened by pchong90 - 3
Molecule set point group failed
#34 opened by pchong90 - 4
MPQC xml.cc fails to compile.
#35 opened by pchong90 - 0
mp2(2)_S numerical gradient broken
#31 opened by evaleev - 1
- 0
MPPQC requires libint-2.1.0b, but source tree still contains tarball for libint 2.0.5
#28 opened by dhollman - 6
lock issue with Ref
#24 opened by pchong90 - 6
Enable mtmpi in cmake
#21 opened by diehlpk - 9
problems with the test for libint2
#20 opened by diehlpk - 2
MPQC default build CXX_FLAGS
#19 opened by calewis - 0
- 9
MPI Comm collision
#1 opened by asadchev - 3
mpqc: /home/andrey/mpqc/src/lib/util/ref/ref.h:417: sc::Ref<T>::operator T*() const [with T = sc::SCVector]: Assertion `p!=0' failed.
#2 opened by asadchev - 0
- 3
New Compiler Warning using Clang 3.4
#17 opened by calewis - 2
- 2
- 0
lib/chemistry/molecule/moltest fails
#7 opened by evaleev - 0
lib/chemistry/qc/etrain/etraintest fails
#9 opened by evaleev - 0
no longer compiles without TA
#5 opened by evaleev