ValeevGroup mpqc issues

ValeevGroup / mpqc

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.

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issues

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Release 2.3.1 fails to build with GCC-11

#60 tillea opened 2 years ago
0
Please tag releases

#59 tillea opened 2 years ago
1
Error building

#58 alejandrogallo opened 3 years ago
0
error: in-class initializer for static data member of type 'const double' requires 'constexpr' specifier

#57 yurivict opened 6 years ago
3
Build fails with clang-6: error: 'xsgetn' is a protected member of 'std::__1::basic_streambuf<char>'

#56 yurivict closed 6 years ago
6
2.3.1 build fails when HAVE_MPI is undefined, but HAVE_ARMCI is defined

#55 yurivict opened 6 years ago
2
Eigen3 related build failure in compute_k.cc

#54 mbanck closed 7 years ago
1
Build failure regarding TA namespace

#53 mbanck closed 7 years ago
1
external/Boost too strict for Debian/Ubuntu system libraries

#52 mbanck closed 6 years ago
1
Not ported to libint-2.1.0 yet

#51 mbanck closed 7 years ago
2
Update molecule.cc

#50 swillow closed 8 years ago
0
Experimental changes for Chong

#49 evaleev closed 8 years ago
0
testsuite skips further integral runs if failures or discrepancies are detected

#48 mbanck closed 8 years ago
0
revert back to MP2-style (not CC-style) (2)_CABS

#47 evaleev closed 8 years ago
1
check0 does not run f12 tests even with -DHAVE_R12 and libint2

#46 mbanck closed 8 years ago
1
Compile error on 32bit architectures

#45 mbanck closed 8 years ago
0
MPQC not able to find MADNESS library after install

#44 pchong90 closed 9 years ago
1
ARMCI library from external/ARMCI no longer available and support for external libs broken

#43 mbanck closed 8 years ago
8
PSI3 auto-build failed on MAC

#42 pchong90 closed 8 years ago
2
Compile error with -DMPQC_R12 and HAVE_PSI3 (but no -DMPQC_NEW_FEATURES)

#41 mbanck closed 8 years ago
6
Compile error with -DMPQC_R12 (but no -DMPQC_NEW_FEATURES)

#40 mbanck closed 9 years ago
3
compile error with intel/2015.483 due to boost

#39 pchong90 closed 8 years ago
2
MPQC R12 Integral file not closed after each calculation.

#38 pchong90 closed 9 years ago
5
HAVE_POSIX_SPAWN macro not defined corretly?

#37 pchong90 closed 9 years ago
1
optimize fail at update atomic coordinates

#36 pchong90 closed 9 years ago
4
MPQC xml.cc fails to compile.

#35 pchong90 closed 9 years ago
4
Molecule set point group failed

#34 pchong90 closed 9 years ago
3
merge localdf into master

#33 evaleev closed 9 years ago
0
syncing localdf w/ master

#32 evaleev closed 9 years ago
0
mp2(2)_S numerical gradient broken

#31 evaleev closed 9 years ago
0
sync localdf w/ master

#30 evaleev closed 9 years ago
0
MPQC3 r12 calculation gives wrong result for VT2 term at multiple thread

#29 pchong90 closed 9 years ago
1
MPPQC requires libint-2.1.0b, but source tree still contains tarball for libint 2.0.5

#28 dhollman closed 10 years ago
0
Tag for each release

#27 cicku closed 6 years ago
4
unknown bug in pt2r12 that leads to wrong result

#26 pchong90 closed 9 years ago
1
fixed bug that mpqc without tiledarray won't compile

#25 pchong90 closed 10 years ago
0
lock issue with Ref

#24 pchong90 closed 10 years ago
6
'make' fails if configured with '--unittest'

#23 evaleev closed 8 years ago
1
cabs single implementation using TA expression

#22 pchong90 closed 10 years ago
0
Enable mtmpi in cmake

#21 diehlpk closed 10 years ago
6
problems with the test for libint2

#20 diehlpk closed 10 years ago
9
MPQC default build CXX_FLAGS

#19 calewis closed 10 years ago
2
ShellPairsLibint2 segfaults during clean up and/or header mistake

#18 calewis closed 10 years ago
0
New Compiler Warning using Clang 3.4

#17 calewis closed 10 years ago
3
Tiled array scf

#16 calewis closed 10 years ago
0
command line option -mpqc3 in pt2r12 program

#15 pchong90 closed 10 years ago
0
TiledBasisSet does not cluster deterministically for varied input.

#14 calewis closed 10 years ago
0
OpenBabel automatically detected during configure but fails during linking

#13 calewis closed 10 years ago
2
CADFCLHF varies from the "correct" result is using multiple MPI ranks and multiple threads

#12 evaleev closed 6 years ago
2
Different energies with Libint2 nproc(MPI)>1 on localdf branch

#11 evaleev closed 10 years ago
2