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🚀[FEA]: Support for enabling conv_fusion in cuequivariance in training pipeline

enhancementNew feature or requestNew feature or request

Status: Open.

#118 In NVIDIA/nvalchemi-toolkit;

· ys-teh opened on Jun 17, 2026

🐛[BUG]: BaseDynamics.refill_check overwrites replacement system_id during inflight refill

bugSomething isn't workingSomething isn't working

Status: Open.

#112 In NVIDIA/nvalchemi-toolkit;

· architdatar opened on Jun 15, 2026

🐛[BUG]: Default derivative function set will include positions if energies is specified

bugSomething isn't workingSomething isn't working

Status: Open.

#100 In NVIDIA/nvalchemi-toolkit;

· laserkelvin opened on May 30, 2026

🐛[BUG]: Docs rendering issues in generated API pages

bugSomething isn't workingSomething isn't working

documentationImprovements or additions to documentationImprovements or additions to documentation

needs-triageSomeone should triage the issueSomeone should triage the issue

Status: Open.

#98 In NVIDIA/nvalchemi-toolkit;

· laserkelvin opened on May 20, 2026

🐛[BUG]: NPT particle thermostat drag is applied twice

bugSomething isn't workingSomething isn't working

Status: Open.

#95 In NVIDIA/nvalchemi-toolkit;

· zubatyuk opened on May 15, 2026

Drop nhc_zero_eta_dot workaround in MTK NPT integrator once toolkit-ops > 0.3.1 ships

Status: Open.

#91 In NVIDIA/nvalchemi-toolkit;

· Ryan-Reese opened on May 6, 2026

🐛[BUG]: Threshold is actually optional if using custom_op

bugSomething isn't workingSomething isn't working

Status: Open.

#83 In NVIDIA/nvalchemi-toolkit;

· WardLT opened on Apr 27, 2026

🚀[FEA]: Hard to detect dtype mismatches

enhancementNew feature or requestNew feature or request

Status: Open.

#79 In NVIDIA/nvalchemi-toolkit;

· WardLT opened on Apr 20, 2026

refactor(data): replace fragile regex in __inc__ and _get_cat_dim with explicit key sets

enhancementNew feature or requestNew feature or request

Status: Open.

#58 In NVIDIA/nvalchemi-toolkit;

· laserkelvin opened on Apr 8, 2026