[Question]: I am not able to install gmxmmpbsa on ubuntu 2024.

[AKR845]

My Question is...

/tmp/pip-build-env-8i30r4s1/overlay/lib/python3.10/site-packages/numpy/_core/include/numpy/ndarrayobject.h:139:62: note: in definition of macro ‘PyArray_GETPTR1’ 139 | (i)*PyArray_STRIDES(obj)[0])) | ^~~ /tmp/pip-build-env-8i30r4s1/overlay/lib/python3.10/site-packages/numpy/_core/include/numpy/ndarraytypes.h:1526:38: note: expected ‘const PyArrayObject *’ {aka ‘const struct tagPyArrayObject_fields *’} but argument is of type ‘PyObject *’ {aka ‘struct _object *’} 1526 | PyArray_STRIDES(const PyArrayObject *arr) | ~~~~~~~~~~~~~~~~~~~~~^~~ pandas/_libs/src/ujson/python/JSONtoObj.c:319:31: warning: passing argument 1 of ‘PyArray_SETITEM’ from incompatible pointer type [-Wincompatible-pointer-types] 319 | PyArray_SETITEM(npyarr->ret, item, value) == -1) { | ~~~~~~^~~~~ | | | PyObject * {aka struct _object *} /tmp/pip-build-env-8i30r4s1/overlay/lib/python3.10/site-packages/numpy/_core/include/numpy/ndarrayobject.h:292:32: note: expected ‘PyArrayObject *’ {aka ‘struct tagPyArrayObject_fields *’} but argument is of type ‘PyObject *’ {aka ‘struct _object *’} 292 | PyArray_SETITEM(PyArrayObject *arr, char *itemptr, PyObject *v) | ~~~~~~~~~~~~~~~^~~ error: command '/usr/bin/gcc' failed with exit code 1 [end of output] note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for pandas Failed to build pandas

[AKR845]

Please help me to solve this

[Valdes-Tresanco-MS]

What version of pandas are you trying to install?

[denizkavi]

I'm having the same problem:

Collecting pandas==1.2.2 (from gmx_MMPBSA)
  Using cached pandas-1.2.2.tar.gz (5.5 MB)

Was able to resolve by running
pip install pandas==2.2.2 gmx_MMPBSA

[Valdes-Tresanco-MS]

Probably this pandas version ends in an error. Please, try to install the 1.2.2

[AKR845]

Panda 1.2.2 still is not working. please give some way out of it.

…

On Fri, Jul 5, 2024 at 9:42 AM Mario Sergio Valdés Tresanco < ***@***.***> wrote: Probably this pandas version ends in an error. Please, try to install the 1.2.2 — Reply to this email directly, view it on GitHub <#517 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/BJVBG5NG6RVU3UQS6RXNQD3ZKYMLXAVCNFSM6AAAAABKLVBD26VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZDEMJQGA4TQMJYG4> . You are receiving this because you authored the thread.Message ID: ***@***.***>

[Valdes-Tresanco-MS]

@denizkavi, @AKR845 I don't know why this is happening, but this configuration works for me

conda create -n gmxMMPBSA python=3.9 -y -q
conda activate gmxMMPBSA

conda install -c conda-forge "mpi4py<=3.1.5" "ambertools<=23.3" -y -q

python -m pip install "numpy==1.22.3" "pandas==1.2.2" "pyqt6<=6.6.1"

Please, let me know if this works for you