m-a-d-n-e-s-s madness issues

m-a-d-n-e-s-s / madness

Multiresolution Adaptive Numerical Environment for Scientific Simulation

GNU General Public License v2.0

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issues

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Fix for case where no aligned_alloc

#559 EricaCMitchell opened 1 week ago
0
`aligned_alloc` may not be supported: `error: 'aligned_alloc' is not a member of 'std'; did you mean 'aligned_union'?`

#558 barracuda156 opened 1 week ago
1
Hotfix for MADNESS_LINALG_USE_LAPACKE = true

#557 EricaCMitchell closed 1 month ago
0
Reorganize lapack and add more routine types

#556 EricaCMitchell closed 1 month ago
0
Generalize template for orthonormalize

#555 EricaCMitchell closed 1 month ago
4
added test running moldft with 2 mpi processes

#554 fbischoff closed 1 month ago
0
Fix to concat0

#553 EricaCMitchell closed 1 month ago
5
replace of the "fence" changes from PR #550

#552 evaleev opened 1 month ago
0
Intial Loadbalancing fails with latest merge

#551 ahurta92 closed 1 month ago
4
fence checks postcondition that there are no tasks

#550 evaleev closed 1 month ago
0
enable cmake build of FFT-based periodic Coulomb potential test

#549 evaleev closed 2 months ago
0
remove `Function::coeffs_for_jun`

#548 evaleev closed 2 months ago
0
Decrease time for world.gop.reduce

#547 EricaCMitchell closed 2 months ago
0
save separate real and imaginary MOs for znemo

#546 Raunak12775 closed 2 months ago
0
Pr fix cc2

#545 fbischoff closed 3 months ago
1
Madqc pr

#543 ahurta92 opened 3 months ago
0
Pr fix build docs

#542 fbischoff closed 4 months ago
0
fix C++20 build with Clang 18

#541 evaleev closed 5 months ago
0
disable gop broadcast for nontrivially copyable types

#540 evaleev closed 5 months ago
0
removed `using namespace madness` from chem headers

#539 evaleev closed 5 months ago
0
use Boost::headers target, need boost 1.35 at minimum

#538 evaleev closed 5 months ago
0
[ci] update GHA MacOS runner

#537 evaleev closed 5 months ago
0
hardwire `CMAKE_CUDA_STANDARD` to 17

#536 evaleev closed 5 months ago
0
Periodic `CoulombOperator` Gives Garbage

#535 JonathonMisiewicz opened 6 months ago
10
Do not initialize Tensor and cache vright coeffs

#534 devreal closed 6 months ago
0
Update cmake.yml

#533 JonathonMisiewicz closed 8 months ago
0
Make build pass

#532 JonathonMisiewicz closed 8 months ago
0
Misc. cleanup

#531 JonathonMisiewicz closed 8 months ago
2
Fixes problem with setting units to au or Bohr

#530 ahurta92 opened 8 months ago
2
fixup batched WorldGopInterface::concat0

#529 evaleev closed 9 months ago
0
TOC generation (1.1.4) looks inside code blocks

#528 franzinc closed 7 months ago
1
Breadcrumbs are problematic (in version 1.1.4)

#527 franzinc opened 9 months ago
4
amends batching changes to WorldGopInterface::concat0

#526 evaleev closed 9 months ago
0
tests fail on github due to missing disk space

#525 fbischoff opened 9 months ago
0
moldft with 2 processes aborts

#524 fbischoff closed 9 months ago
6
memory size units

#523 evaleev closed 9 months ago
1
Update h2.cc

#522 JonathonMisiewicz closed 10 months ago
0
fix screening logic bug in do_apply

#521 evaleev closed 10 months ago
0
introduced `WorldGopInterface::{set_,}max_reducebcast_msg_size()`

#520 evaleev closed 10 months ago
1
remote task submission (by `WorldObject::task` and `world.gop.broadcast`) is out of order by default

#519 evaleev closed 10 months ago
0
Pr make vphi with vectors

#518 fbischoff closed 10 months ago
0
Preliminary changes to support periodic MRA-SCF

#517 JonathonMisiewicz closed 9 months ago
2
RMI can handle more than 2^16 tasks per rank-to-rank pair

#516 evaleev closed 10 months ago
0
RMI can break down when more than 2^16 tasks are sent per rank-to-rank pair

#515 evaleev closed 10 months ago
0
added ability to "trace" (count) futures associated with WorldObjects

#514 evaleev closed 10 months ago
0
ProjRLMFunctor --- parameter i unused, which seems wrong

#513 robertjharrison closed 11 months ago
0
harden World unique object handling

#512 evaleev closed 10 months ago
4
FindPython3 -> FindPython

#511 evaleev closed 11 months ago
0
[ci] TBB detection (partially) broken when using OneAPI APT package 2021.11

#510 evaleev closed 11 months ago
1
`ThreadPool::default_nthread` is public and static

#509 evaleev closed 1 year ago
0