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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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Installation succeeded but failed to run #25

Closed ShawnCHENGRH closed 4 years ago

ShawnCHENGRH commented 4 years ago

Dear Pete,

It was a amazing work for those who need to write *.data files. And Thank you for your selfless sharing.

Recently, I tried to generate the data file of IRMOF-1 with your code. However, after a successful installation, I ran the code with an error as shown in the following figure. Could you tell me what caused this problem?

I am looking forward to your reply.

Cheng China-EU Institute for Clean and Renewable Energy at Huazhong University of Science & Technology Email:chengruihuan@hust.edu.cn

image

peteboyd commented 4 years ago

Hi Cheng, Hard to say but I suspect it has something to do with the version of networkx you are using. This might be related to issue #24. I will, when I get a free moment, make the code forward compatible but in the meantime you might want to use a version of networkx <= 2.3.

It also appears you are running an anaconda prompt from a windows machine. I've only ever tested the code on linux/unix based operating systems and so you might experience problems with your current setup that I cannot fix.

peteboyd commented 4 years ago

Possibly fixed with commit 371d5d93110b349d51b5d7bfb7ef2bcc89752b7b

re-open if you are still having issues.

peteboyd commented 4 years ago

Hi Cheng, I’ve updated the code to work with networkx 2.3+ I think you will have to try with the latest version of networkx (2.4 i think) you will also have to reinstall the latest release of lammps interface (v 0.1.2)

On Nov 30, 2019, at 10:46 AM, ShawnCHENGRH notifications@github.com wrote:

Hi Pete,

I have successfully installed lammps interface in the Linux system interface and checked the version of NetWorx with version 1.11, and then used the IRMOF-1.cif file you provided , but it still failed to run successfully. The error showed in the second figure, do you have any good solutions?

Looking forward to your reply.

Cheng China-EU Institute for Clean and Renewable Energy at Huazhong University of Science & Technology Email:chengruihuan@hust.edu.cn mailto:chengruihuan@hust.edu.cn https://user-images.githubusercontent.com/50262045/69902701-9f4af500-13cb-11ea-943c-b749266cc22b.jpg https://user-images.githubusercontent.com/50262045/69902704-a4a83f80-13cb-11ea-9a1c-94cc7e408e23.jpg — You are receiving this because you modified the open/close state. Reply to this email directly, view it on GitHub https://github.com/peteboyd/lammps_interface/issues/25?email_source=notifications&email_token=ADUHJBU7VQMZDYKDLJU5CQLQWKDGVA5CNFSM4JRICB42YY3PNVWWK3TUL52HS4DFVREXG43VMVBW63LNMVXHJKTDN5WW2ZLOORPWSZGOEFQLICQ#issuecomment-559985674, or unsubscribe https://github.com/notifications/unsubscribe-auth/ADUHJBUFMH75UAS7763A4JLQWKDGVANCNFSM4JRICB4Q.

ShawnCHENGRH commented 4 years ago

Hi Pete, I have successfully run the program and built the data file of IRMOF-1 according to your instructions. Next, I will test the files other than the CIF you provided . Thank you again for your selfless sharing and timely reply.