libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io
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Can't compile quippy #662

Open bernstei opened 1 month ago

bernstei commented 1 month ago

make quippy fails (gcc/gfortran 9.4.0, python 3.9.18). Errors start with

INFO: compile options: '-DNPY_DISABLE_OPTIMIZATION=1 -I./src.linux-x86_64-3.9/./src.linux-x86_64-3.9 -I/home/Software/python/system/extra/lib64/python3.9/site-packages/numpy/core/include -I/usr/include/python3.9 -c'
INFO: gcc: ./src.linux-x86_64-3.9/_quippymodule.c
./src.linux-x86_64-3.9/_quippymodule.c: In function ‘f2py_rout__quippy_f90wrap_table_pointer_initialise’:
./src.linux-x86_64-3.9/_quippymodule.c:2273:11: error: ‘capi_this_tmp’ undeclared (first use in this function); did you mean ‘capi_this_intent’?
 2273 |       if (capi_this_tmp == NULL) {
      |           ^~~~~~~~~~~~~
      |           capi_this_intent
./src.linux-x86_64-3.9/_quippymodule.c:2273:11: note: each undeclared identifier is reported only once for each function it appears in
./src.linux-x86_64-3.9/_quippymodule.c:2343:18: error: invalid storage class for function ‘f2py_rout__quippy_f90wrap_table_pointer_finalise’
 2343 | static PyObject *f2py_rout__quippy_f90wrap_table_pointer_finalise(const PyObject *capi_self,
      |                  ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
./src.linux-x86_64-3.9/_quippymodule.c: In function ‘f2py_rout__quippy_f90wrap_table_pointer_finalise’:
./src.linux-x86_64-3.9/_quippymodule.c:2447:18: error: invalid storage class for function ‘f2py_rout__quippy_f90wrap_connection__get__initialised’
 2447 | static PyObject *f2py_rout__quippy_f90wrap_connection__get__initialised(const PyObject *capi_self,
      |                  ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
./src.linux-x86_64-3.9/_quippymodule.c: In function ‘f2py_rout__quippy_f90wrap_connection__get__initialised’:
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followed by hundreds more.

f90wrap says it's 0.2.8 (which should be OK according to the Makefile), f2py-f90wrap says 1.26.2 and patched from f90wrap by JRK.

jameskermode commented 1 month ago

Seems to be OK with f90wrap 0.2.13. I'll change the version contraint.