libAtoms QUIP issues - Githubissues

libAtoms / QUIP

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

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issues

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Adding config_type in .xyz files

#671 MES-physics closed 1 week ago
5
Problem to build LAMMPS with cmake(QUIP and ScaLAPACK)

#670 ctxu-NWPU opened 1 month ago
3
QUIP/LAMMPS different energies for different number of cores

#669 robertstella111 opened 1 month ago
30
Some problems about QUIP/LAMMPS

#668 ctxu-NWPU closed 1 month ago
4
How to include hand-picked structures in the GAP model?

#666 hhlim12 closed 1 month ago
5
updating the version of GAP

#665 albapa opened 1 month ago
0
gap_fit config_file with carriage returns breaks writing of potential

#664 bernstei opened 1 month ago
18
update version bound on f90wrap

#663 jameskermode closed 1 week ago
0
Can't compile quippy

#662 bernstei closed 1 week ago
2
Arch file for ARM MacOS with OpenMPI

#661 stenczelt closed 2 months ago
1
Questions on gap_fit tutorial

#660 Eadedeji closed 2 months ago
3
updating the version of GAP

#659 albapa closed 2 months ago
0
MAINT: Fix return type errors from macros

#658 HaoZeke closed 2 months ago
1
RuntimeError in running the tutorial notebook

#657 yzhang-23 opened 2 months ago
8
make libquip.a fails on GCC-14 (darwin_arm64_gfortran)

#656 stenczelt closed 2 months ago
2
Tutorial Issue - dynamics.run()

#655 fredkirk closed 2 months ago
1
Change rdkit-pypi to rdkit in Dockerfile

#654 ATM-Jahid closed 2 months ago
0
updating the version of GAP

#653 sujona closed 2 months ago
0
Update Dockerfile

#652 ATM-Jahid closed 3 months ago
2
Make manylinux2014 the default in openblas_support

#651 ATM-Jahid closed 3 months ago
0
Omit manylinux2010 (EOL) from build-wheels

#650 ATM-Jahid closed 3 months ago
0
Update python and cibuildwheel versions

#649 ATM-Jahid closed 3 months ago
5
Error in Installing QUIP/GAP

#648 Eadedeji closed 2 months ago
5
potential parameters file

#647 niloufareabi opened 3 months ago
4
"Iterative GAP fitting" example using ase Vasp calculator

#646 rbjiawen opened 3 months ago
3
Python 3.12 support

#645 JaGeo opened 3 months ago
8
Why is it possible to use multiple descriptors in the gap_fit command？

#644 Mu-Jinming closed 4 months ago
2
LAMMPS + QUIP

#643 Pourasad closed 4 months ago
1
SYSTEM ABORT: Database was created with a later version of the code. (in LAMMPS)

#642 MES-physics opened 5 months ago
2
Empty output file from quip command

#641 MES-physics closed 3 months ago
37
angle_3b not MPI ready

#640 MES-physics closed 5 months ago
2
gap_si_surface.ipynb: runtime error about dftb-params.xml

#639 Mu-Jinming closed 5 months ago
1
Let's have the makefiles cry with very old compiler versions

#637 stenczelt opened 5 months ago
1
gap_fit MPI Segmentation fault

#636 MES-physics closed 5 months ago
20
SYSTEM ABORT: Traceback (most recent call last) File "/io/QUIP/src/GAP/gp_predict.f95", line 485 kind unspecified

#634 MES-physics closed 5 months ago
7
QUIPPY installation issue

#633 bose045 opened 6 months ago
0
General trimer descriptor and gap_fit

#632 sujona closed 6 months ago
5
Compilation Error

#631 Prerna817 closed 7 months ago
1
fatal error: mach/host_info.h: No such file or directory

#630 jiarui123zhang opened 8 months ago
4
Update README.md

#629 computerscienceiscool closed 8 months ago
1
Regarding Absolute Error of configurations of training set

#628 bjn123 opened 9 months ago
0
Error while reading old trained models and dimer descriptors issue

#627 OlgaChalykh opened 9 months ago
5
Compilation Error

#626 MLDL-YY opened 10 months ago
5
cpu overhead during potential file reading

#625 yonghyuklee closed 10 months ago
5
OS/Python version combination (in connection to pip install quippy-ase error #623)

#624 hy39531 opened 11 months ago
20
pip install quippy-ase error

#623 hy39531 closed 11 months ago
10
RMSE for Liquids in GAP

#622 MES-physics closed 11 months ago
6
Added better compatibility for soap_turbo definitions and add_species=T support

#621 mcaroba opened 11 months ago
2
Using Coulomb potential as a baseline

#620 yonghyuklee closed 11 months ago
2
Added SphericalIterative() and GradSphericalIterative() to angular_functions.f95

#619 lraybould closed 1 month ago
0