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Dear forum,
I have been unable to build the SCRIP program on a Cray HPC. I have successfully built SCRIP and compiled COAWST before in different HPCs. I thought someone here with more expertise tha…
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Something goes wrong using the data and code below. According to the docs the format should be right for a molecular dataset?
Code
```python
mydata = DataSet(datasail.reader.utils.read_csv('outpu…
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## Description
I am new to WEIS and trying to run my first example. I am running `02_control_opt/weis_driver.py` since it is on the list of reliable examples as suggested in #198. I get various warn…
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Description
===========
In a clean environment, I'm running this:
```
cmake \
-GNinja \
-Bbuild \
-DUSE_CPU_MKL=ON \
-DGOOGLETEST_VERSION=1.9.0 \
-DCMAKE…
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### Steps to reproduce the issue
`hiop@1.0.0 +cuda cuda_arch=80` build fails using:
* `spack@develop` (1c0d3bc07158578a34ea5fd4f7565386085302c0 from `Sun Oct 22 22:11:19 2023 +0200`)
* CUDA 12.0.…
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Target date: mid february 2024
Wanted:
- [x] python-3.12.2 with torch and numba
- [x] Operation Research packages refresh
- [x] a big clean-up in packages that still don't have a windows/3.12 wh…
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From what I understand, these examples start the post-HF calculation from a set of PBE orbitals. They proceed on a fairly large number of GPU nodes, yet they begin with a very expensive HF SCF which m…
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I'm using `hpddm-2.2.4` on macOS 12 via MacPorts. And attempt to run tests leads to infinity loop.
The log:
```
:info:test /opt/local/bin/mpiexec-mpich-mp -np 1 /opt/local/var/macports/build/_Us…
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### Describe your issue.
This comes from SymPy CI: https://github.com/sympy/sympy/pull/23513
A few days ago it successfully built and tested NumPy and SciPy on Python 3.11b1 from git using pip but…
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## ❓ Questions and Help
Hello Team,
Im trying to install a CUDA build of DGL from source of a this repo
I followed the install docs using conda env and the following commands :
```
cmake -DUS…