Error in `convert4qmc` with periodic PySCF calculation
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
**Describe the bug**
Running [02_diamond_hf_qmc](https://github.com/QMCPACK/qmcpack/blob/develop/nexus/nexus/examples/qmcpack/rsqmc_pyscf/02_diamond_hf_qmc/diamond_pp_hf_gamma.py) fails when running `convert4qmc`.
**To Reproduce**
Steps to reproduce the behavior:
1. Commit: e6f16189c7f34eb7702a2738358cdd7cecfca8db
2. CMake command (lines split for readability):
```console
/usr/bin/cmake
-DCMAKE_INSTALL_PREFIX=/home/brock/Documents/github/qmcpack/build
-DCMAKE_C_COMPILER=/usr/lib64/openmpi/bin/mpicc
-DCMAKE_CXX_COMPILER=/usr/lib64/openmpi/bin/mpiCC
-DCMAKE_BUILD_TYPE=DEBUG
-DQMC_MPI=1
-DPython3_EXECUTABLE=/home/brock/Documents/github/qmcpack/.venv/bin/python
-DQE_BIN=/home/brock/qe/build/bin
-DHDF5_PREFER_PARALLEL=TRUE
"-DHDF5_ROOT=/usr/lib64/openmpi/lib;/usr/lib64/gfortran/modules/openmpi;/usr/include/openmpi-x86_64"
-DCMAKE_EXPORT_COMPILE_COMMANDS:BOOL=TRUE
-S /home/brock/Documents/github/qmcpack
-B /home/brock/Documents/github/qmcpack/build/debug
-G Ninja
```
3. full program/test invocation command
```console
export OMP_NUM_THREADS=1
mpirun -np 1 convert4qmc -prefix c4q -hdf5 -nojastrow -orbitals scf.twistnum_000.h5
```
**Expected behavior**
Expect `convert4qmc` to run without error.
**System:**
Desktop, Fedora Linux 43 (KDE Plasma Desktop Edition)
AMD Ryzen 9 7900X (12 cores, 24 logical processors)
```
Python 3.14.5
uv 0.12.3
cif2cell 2.1.0
coverage 7.15.0
h5py 3.16.0
matplotlib 3.11.1
numpy 2.5.2
pycifrw 4.4.6
pydot 4.0.1
pytest 9.1.1
pytest-cov 7.1.0
pytest-order 1.5.0
scipy 1.18.0
seekpath 2.2.1
spglib 2.7.0
sphinx 9.1.0
CMake 3.31.11
hdf5.x86_64 1.14.6-6.fc43
fftw.x86_64 3.3.10-16.fc43
boost.x86_64 1.83.0-17.fc43
openblas.x86_64 0.3.29-2.fc43
OpenMPI 5.0.8
mpicc 15.3.1
mpiCC 15.3.1
Ninja 1.13.1
PySCF 2.14.0
Quantum ESPRESSO 7.5
```
**Additional context**
Here are the inputs and outputs for `convert4qmc`
[convert4qmc_output.tar.gz](https://github.com/user-attachments/files/31044195/convert4qmc_output.tar.gz)
Contributor guide
Research direction
Start by running the reported convert4qmc command at commit e6f16189c7f34eb7702a2738358cdd7cecfca8db with the 02_diamond_hf_qmc/diamond_pp_hf_gamma.py inputs. Inspect convert4qmc_output.tar.gz to identify the actual failure, then compare it with the expected successful conversion. Done means the periodic PySCF example converts without error.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- cpp, python
- Domain
- cli, hpc
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 38/100