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Conda-forge xtb does not support CPCM-X #1135

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jevandezande opened this issue Nov 26, 2024 · 2 comments
Open

Conda-forge xtb does not support CPCM-X #1135

jevandezande opened this issue Nov 26, 2024 · 2 comments

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@jevandezande
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The conda-forge version of xtb 6.7.1 cannot run cpcm-x due to cpcm-x not being included.
xtb geom.xyz --cpcmx water

########################################################################
[ERROR] Program stopped due to fatal error
-2- Command line argument parsing failed
-1- prog_main_parseArguments: The CPCM-X library was not included in this version of xTB.
########################################################################
abnormal termination of xtb
ERROR STOP

Error termination. Backtrace:
#0  0x5e7c109b8aeb in ???
#1  0x5e7c108eb023 in ???
#2  0x5e7c108d9244 in ???
#3  0x757298a2a1c9 in __libc_start_call_main
	at ../sysdeps/nptl/libc_start_call_main.h:58
#4  0x757298a2a28a in __libc_start_main_impl
	at ../csu/libc-start.c:360
#5  0x5e7c108d92e6 in ???
#6  0xffffffffffffffff in ???
@jevandezande jevandezande added the unconfirmed This report has not yet been confirmed by the developers label Nov 26, 2024
@awvwgk
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awvwgk commented Nov 26, 2024

CPCM-X is not yet available on conda-forge and therefore was not included in the distribution there. If somebody can package CPCM-X for conda-forge the xtb distribution can be updated to include it.

@awvwgk awvwgk removed the unconfirmed This report has not yet been confirmed by the developers label Nov 26, 2024
@awvwgk
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awvwgk commented Nov 26, 2024

The following issues are blocking inclusion of CPCM-X on conda-forge:

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