crest

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run crest at least twice?

2

HI in the paper 2019 paper, it is (10.1021/acs.jctc.9b00143) quoted ref 9 and its supporting info in order to apprehend the fact that it is better to run CREST at...

jouteurestaque

QCG Example 4 - munmap_chunk(): invalid pointer

5

Good afternoon, I am playing a bit with CREST, in particular I am trying to run [this example](https://crest-lab.github.io/crest-docs/page/examples/qcg/example_4.html) but I get the following error. ``` ============================================== | | | C...

matteo-northvolt

Python integration API

2

Is there a way to call crest with some sort of Python API? (without using "os.system" or equivalent methods)

andre-cloud

QCG error

10

Hi, thank you for this great method and I am testing it on some molecules in water. When I use crest 2.12 with xtb 6.5 I got a memory error:...

yanfeiguan

Installation on OpenSUSE leap 15 cannot find MKL for GCC

6

I'm working on OpenSUSE leap 15 OS and I have trouble on building crest with cmake and meson. I follow the commands bellow. `export FC=gfortran CC=gcc` `meson setup -Dla_backend=mkl _build_intel...

MichailDanikas

Ensemble generation for charged complexes qcg

3

Hello, i have been trying to generate ensemble using a charged molecule as solute and acetonitrile as solvent using crest QCG. However in the resulted QCG structures i see that...

froze-jameel

Problem with CREST calculation

1

Hello, I have installed CREST and xTB following the manual. xTB works well and I am able to calculate for example SP energies and optimizations, but If I try to...

jandkov

"forrtl: warning (768): Internal file write-to-self; undefined results" for Crest 2.12

3

``` ------------------------------------------------ Generating MTD length from a flexibility measure ------------------------------------------------ forrtl: warning (768): Internal file write-to-self; undefined results Calculating WBOs... done. forrtl: warning (768): Internal file write-to-self; undefined results Calculating...

lizhiq16

forrtl: servere (24): end-of-file during read, unit -XXX, file /url/...../qcg_tmp/tmp_grow/xtbscreen.xyz

1

when I run the crest --qcg function, (crest-2.11.2, xtb-6.4.1), this error alwaps pop up. When looking for the xtbscreen.xyz file, the energy of the final structure always appears as an...

liyunlutest

Adopt same IO library as xtb?

1

I just transitioned `xtb` to to use the geometry file readers / writers from [`mctc-lib`](https://github.com/grimme-lab/mctc-lib). Getting `crest` to use the same IO library would ensure files written by `xtb` can...

awvwgk