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I updated cp2k to ca5cdc8c5 at two different workstations and found that
mpirun -n N cp2k ... with N>3
can not read saved wavefunctions in some cases. The code simply stops, all cores are busy and n…
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**Describe what you want to accomplish with TS+TBT+sisl**
I would like to compute the change of **phonon-limited carrier mobility with temperature** for silicon (or any simple materials, 2D semicon…
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Compiling libnegf (release v1.0.2) on OSX with MPI support fails when linking the dylib with
```
Undefined symbols for architecture x86_64:
"_mpi_cart_create_", referenced from:
___mpi_g…
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With _test-hubbard-open.py_, and many examples, I get `AttributeError: module 'sisl' has no attribute 'WideBandSE'`. Looking at the documentation of _sisl_, the correct class to use is `sisl.physics.W…
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common.j:
```
constant oskeytype OSKEY_0 = ConvertOsKeyType($30)
constant oskeytype OSKEY_1 = ConvertOsKe…
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## 🚀 Feature request
Support for working with generators and iterators without casting them to array to force evaluation.
### Current Behavior
Currently fp-ts only supports fully evaluated ar…
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Something is not working properly in the test-suite.
____________________________________________________
* Example 1
I edited the input file `15_td_sex` inside `Si_bulk/RT`
```
git diff TESTS/MA…
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I am trying to lower the IR below
```#loc0 = loc(unknown)
module attributes {torch.debug_module_name = "HistogramBinningCalibrationByFeature"} {
func @forward(%arg0: !torch.vtensor loc(unknown), …
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`tco` crashes on the following mlir
```
func @_QPzlctes(%arg0: !fir.ref>, %arg1: !fir.ref>) -> !fir.logical {
%cst = constant 1.000000e+00 : f64
%c0 = constant 0 : index
%c1 = constant 1 …
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Hello,
I wanted to calculate the transmission of doped 7AGNR. So I changed a few lines in the example code. I played a little bit around with different things and a few questions appeared:
- If …