HTMD problem import about htmd

[anicoli]

Thank you so much for your reply. I tried as you said and it has solved the problem. The problem can also be overcome by copying the new latest.py directly in the HTMD folder: ~/anaconda2/envs/gpcrmd_run/lib/python3.9/site-packages/htmd . I have also encountered another problem with the ACEMD version that has started today. I have the latest version accordingly to the https://software.acellera.com/acemd/releases.html , and as possible to see from the error below. Do you know how to overcome this problem? Thank you in advance.

HTMD version 2.1.6 (even with 2.1.9)
ACEMD version 3.5.0

---

ACEMD version 3.5.0

Copyright (C) 2017-2021 Acellera (www.acellera.com)

When publishing, please cite:
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
M. J. Harvey, G. Giupponi and G. De Fabritiis,
J Chem. Theory. Comput. 2009 5(6), pp1632-1639
DOI: 10.1021/ct9000685

Arguments:
input: -V
platform:
device:
ncpus:
precision: mixed

Licence:
Check floating licence:
ACELLERA_LICENCE_SERVER -- not defined
ACELLERA_LICENSE_SERVER -- not defined
Check node-locked licence:
ACELLERA_LICENCE_FILE -- not defined
ACELLERA_LICENSE_FILE -- not defined
/opt/acellera/licence.dat -- DENIED (Unable to locate target file)
/opt/acellera/license.dat -- DENIED (Unable to locate target file)
/home/anicoli/.acellera/licence.dat -- DENIED (Unable to locate target file)
/home/anicoli/.acellera/license.dat -- DENIED (Unable to locate target file)

This version of ACEMD has expired!
You should update to the latest version.
If you want to continue using this version, you need a licence.

[stefdoerr]

Hi, we are aware of the issue, however it's a change in conda which causes this. The official solution is to install the latest HTMD release (2.1.6). Otherwise there are some ways to hack around it if it's not possible to create a new HTMD environment.

[stefdoerr]

You are right about this. We will fix it ASAP and report back

[anicoli]

Ok thank you, looking forward.

[stefdoerr]

Hi, it should be fixed now if you do conda install acemd3=3.5.1 -c acellera -c conda-forge

[szotkowska-v]

Dear acellera group,
I would like to know the other way to fix the initial issue mentioned in this thread. As it is very hard for me and my colleagues to install the latest release of HTMD, could you please share the other ways around the problem? Thank you.

[stefdoerr]

Remove the offending line 82 from ~/anaconda2/envs/gpcrmd_run/lib/python3.9/site-packages/htmd/ui.py in the above example. Or whichever line is throwing the error in your htmd/ui.py file.

[smar966]

Hi Stefan.
I am having the same problem as Veronika [szotkowska-v] (and the whole group). On my local machine I did as you suggested above, installing acemd 3.5.1.
Unfortunately I still get the same error:

2022-10-14 16:33:26,673 - binstar - INFO - Using Anaconda API: https://api.anaconda.org
Traceback (most recent call last):
File "filter.py", line 1, in
from htmd.ui import *
File "/opt/htmd/lib/python3.6/site-packages/htmd/ui.py", line 66, in
compareVersions()
File "/opt/htmd/lib/python3.6/site-packages/htmd/latest.py", line 27, in compareVersions
_writeLatestVersionFile(__file)
File "/opt/htmd/lib/python3.6/site-packages/htmd/latest.py", line 95, in _writeLatestVersionFile
f.write('{} {}\n{} {}'.format(stable, ','.join(stabledeps), dev, ','.join(devdeps)))
TypeError: can only join an iterable

[stefdoerr]

@smar966 just remove the line in htmd/ui.py which is causing the error. In your log it's line 66

[smar966]

OK @stefdoerr, now I see what you mean!
I've managed to solve the problem, thanks!