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**Description**
I've been testing some of the examples in the documentation and so far so good, even with my molecules. What I'm trying to look is if I can convert the resulting outputs into AMBER …
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Currently, SQLITE is set to OFF as below:
```#16 178.5 -- Flags:
#16 178.5 -- NGEN_WITH_MPI: ON
#16 178.5 -- NGEN_WITH_NETCDF: ON
#16 178.5 -- NGEN_WITH_SQLITE: OFF
#16 178.5 -- …
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In this module, we try to use `nf-config` and `nc-config` to find the include dirs of the C/Fortran libs. In particular, these two snippets:
```
execute_process(COMMAND ${NetCDF_Fortran_CONFIG_EXE…
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I suggest we combine files bort.f, bort2.f, bort_exit.f, errwrt.f into one new F90 file called error_handling.F90.
This should only be done after we have tested all our error handling code.
Any …
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EMC_Verif-Global should be upgraded to use the newest suite of spack-stack libraries (version 1.6.0). This includes an upgrade of netcdf-fortran to 4.6.1, prod_util to 2.1.1, and Python to 3.11.6. Th…
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Hi,
I am running into errors using bespokefit 0.2.0 with both the python and CLI interfaces in the optimization steps that appear to be related to Forcebalance. This happened on my macbook (M1) a…
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Hi, Tanya. Can you please prepare a table that lists…
+ [x] the number of GitHub watchers, stars, and forks for each formula in Homebrew/science that has a GitHub a repo https://github.com/Linuxbre…
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Building the latest version of UPP (11.0.0, or develop branch for that matter) with g2 develop fails with the following error, which does not occur with g2@3.4.8:
```console
:: libupp.a …
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In NCEPLIBS-w3emc we have a cmake option:
`option(BUILD_WITH_EXTRA_DEPS "Build w3emc with subprograms which call unknown dependencies" ON)
`
One of these subroutines is w3as00() and it is used …
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Hello,
I am trying to build version 4.5.3 (as well as dev version) on Windows 10. I am linking against netCDF-C 4.7.4 which I initially installed on my machine, but also successfully built as a sta…