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I found that the SCF is failing to get the correct minima for PsH_2. However, Lowdin is able to get a lower energy after restarting the calculation multiple times.
This is the input PsH2.test.lowd…
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Hello,
I'm trying to use MetalDock with ORCA as the QM engine. However, I ran into "SINGLE POINT NOT CONVERGED - DELETE geom.out" soon after executing the .ini file (also happened with the example_…
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Hi everyone I am new to MaSuRCA Reference guided assembly. I am using chromosome_scaffolder.sh for scaffoding. I have shared the log info, I don't know what is the error. Could you help me with this?
…
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Benchmark:
`symm_float.c`
Script:
```
set-dynamatic-path ./dynamatic; set-src ./dynamatic/integration-test/symm_float/symm_float.c; set-clock-period 5; compile ; write-hdl --hdl veril…
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Hi everyone,
I've developed a server application that receives data in parallel from a client. I've noticed that when I send two packets simultaneously, they are processed in parallel up to my functi…
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I compiled DFTB+ from the current master with openMP support. Running an energy calculation with the xTB Hamiltonian gave me virtual identical wall times of ~2 minutes for both 1 and 32 cores. I could…
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Hi,
I wanted to ask you a bit about band plots, so I created this issue.
Main question is this.
**How can I figure out the exact (or near) k-point positions of the bands that cross the Fermi …
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How can I update all of my two electron integrals without having create a brand new pyscf.scf object?
I'm implementing Ehrenfest dynamics through pyscf and I'm trying to optimize my side of the co…
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Hi all,
In PySCF for CPU, scf.jk.get_jk is very time consuming.
Thus, I'd like to try **scf.jk.get_jk** in GPU framework. But, I can't find **jk.py** in gpu4pyscf.scf.
Is it possible to imp…
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Failed case (IR after deep tile matmul):
```
#map = affine_map (d0 * 32)>
module {
func.func @main_entry(%arg0: tensor, %arg1: tensor, %arg2: tensor) -> tensor attributes {llvm.emit_c_interface}…