Ty Balduf

@awvwgk Disabling JSON supports seems to have done the trick. Thank you!

There is also this line in disp.f90: https://github.com/dftd4/dftd4/blob/3e4ea97f90b2e93c73e52c210135ccd49c338796/src/dftd4/disp.f90#L72 It looks like it only allocates various intermediates if both `gradient` and `sigma` are present. I was getting segfaults if I tried...

Seems like this commit introduced the error https://github.com/kraanzu/dooit/commit/e1d08b1b95183583cd5b05b7d8afb8391a65db15

@kraanzu I still have the same issue after updating (on Windows 10 machine). I did some debugging and it looks like `PID = getpid()` is getting the PID for python.exe...

@kraanzu I think he is having the same issue I describe. It's not that there are multiple dooit instances, it's that the PID you are comparing against is for python.exe...

@kraanzu ``` def is_running(): PID = getpid() print(f"Initial PID: {PID}") for process in psutil.process_iter(): print(process) if process.name() in ["dooit", "dooit.exe"] and process.pid != PID: return True return False ``` If...

@pultar I realized not too long after that there is one more change that needs to be made. ALPB is meant to be run with the p16 interaction kernel, so...

I found that changing OMP_NUM_THREAD changed the time for calculations even if `-Dopenmp=false` was used when building xTB. It seems that even without `-P num`, xTB tries to use the...

Locally, I'm able to build on Linux (Centos7) with ifx 2024.0.2 and gcc 11.3.0. However, attempting to run fails almost immediately. With `-traceback` turned on I get: ``` >>> xtb...

A few other links on the compiler page could be updated as well: * NAG: https://nag.com/nag-compiler -> https://nag.com/fortran-compiler/ * ARM: https://developer.arm.com/Tools%20and%20Software/Arm%20Fortran%20Compiler * HPE/CRAY: https://cpe.ext.hpe.com/docs/#hpe-cray-compiling-environment