TorchANN is not tested in the CI

[HanatoK]

I tried to run the test locally but I got the following results:

Using NAMD executable from /home/hanatok/namd/cpu_build_torch/Linux-x86_64-g++/namd3
Using spiff executable from /home/hanatok/.local/bin/spiff
Running NAMD as: /home/hanatok/namd/cpu_build_torch/Linux-x86_64-g++/namd3 +p 4
Entering ./000_torchann ...
*** Failure for file test.colvars.state.stripped: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.colvars.state.stripped.diff 
 --> Passes at reduced precision 1e-1

*** Failure for file test.colvars.traj: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.colvars.traj.diff 
 --> Passes at reduced precision 1e-3

*** Failure for file test.count: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.count.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.grad: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.grad.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.pmf: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.pmf.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.restart.colvars.state.stripped: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.restart.colvars.state.stripped.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.restart.colvars.traj: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.restart.colvars.traj.diff 
 --> Passes at reduced precision 1e-3

*** Failure for file test.restart.count: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.restart.count.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.restart.grad: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.restart.grad.diff 
 --> Fails at minimum tested precision 1e-1

*** Failure for file test.restart.pmf: see /home/hanatok/HDD/Documents/git/colvars/namd/tests/library/000_torchann/test.restart.pmf.diff 
 --> Fails at minimum tested precision 1e-1
There were failed tests.
The following tests are failed:
./000_torchann
The following tests are failed, but passed at low precisions:
./000_torchann

And I saw another issue after regenerating the data which might be related to the custom grids :

diff --git a/namd/tests/library/000_torchann/AutoDiff/test.count b/namd/tests/library/000_torchann/AutoDiff/test.count
index aa733077..2e54af01 100644
--- a/namd/tests/library/000_torchann/AutoDiff/test.count
+++ b/namd/tests/library/000_torchann/AutoDiff/test.count
@@ -1,5 +1,5 @@
 # 1
-# -1.80000000000000e+02  5.00000000000000e+00         72  1
+# -1.80000000000000e+02  5.00000000000000e+00         72  0
 
  -1.77500000000000e+02                      0
  -1.72500000000000e+02                      0

[zwpku]

Thank you! I will also run the tests locally this week.

[giacomofiorin]

For the record (sorry about not replying earlier) the torchann CI test is running for GROMACS:
https://github.com/Colvars/colvars/actions/runs/14739330561/job/41373187926

Does NAMD main now have support for linking PyTorch?

[HanatoK]

For the record (sorry about not replying earlier) the torchann CI test is running for GROMACS: https://github.com/Colvars/colvars/actions/runs/14739330561/job/41373187926

Does NAMD main now have support for linking PyTorch?

Yes.