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Hi all,
I just got a new macbook M1 and was excited to compile pyscf onto it.
* I am running natively using `miniforge.`
* I compiled the pyscf libraries as noted in the instructions, either u…
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I have tried to use hybrid functional PBE0 in JDFTx in TiO2 calculations by taking advantage of the 'elec-ex-corr' command. However, it takes very long time (more than1000 sec per one SCF itiration). …
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The binary installer for Linux linked on the main website fails when installing the pymatgen and wxpython packages. As a consequence, the binary files for larch and related programs are not created.
…
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Hi Josh,
Sorry me again! In your /examples/real-time.py you have
plt.plot(rt.time,np.asarray(rt.shape)*rt.field,label='Applied field')
however, at some point you've removed the
…
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@SanderBorgmans I just found the following module load command:
https://github.com/pyiron/pyiron/blob/178feb4a53a731adcccc85d57e00af79bb972a9b/pyiron/gaussian/gaussian.py#L226
This is very cluster s…
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short-diamondC_1x1x1_pp-vmc_gaussian_sdj-1-16 fails when run in complex. See
https://cdash.qmcpack.org/CDash/testDetails.php?test=8838131&build=125922
The failure is:
```
Fatal Error. Abortin…
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I noted that a similar question has been asked by others before, but there is no good answer found yet:
I have been doing a comparison on the performances and resource demands of CCSD various softw…
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Recently some of us have been talking about supporting file conversion, i.e., the ability to *write* different file types, so that one could load a file into iodata and then print it back out in a dif…
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We should make the necessary changes to vague and long variable names... See issue #1
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```
Traceback (most recent call last)
in
29 ess_settings = {'gaussian': 'local', 'molpro': 'pharos', 'qchem': 'pharos'}
30 arc0 = arc.ARC(project='phenyl_radical_recombination_2ndtry_0…