| # Copyright 2025 ByteDance and/or its affiliates. | |
| # | |
| # Licensed under the Apache License, Version 2.0 (the "License"); | |
| # you may not use this file except in compliance with the License. | |
| # You may obtain a copy of the License at | |
| # | |
| # http://www.apache.org/licenses/LICENSE-2.0 | |
| # | |
| # Unless required by applicable law or agreed to in writing, software | |
| # distributed under the License is distributed on an "AS IS" BASIS, | |
| # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. | |
| # See the License for the specific language governing permissions and | |
| # limitations under the License. | |
| dtype=fp32 | |
| use_deepspeed_evo_attention=false | |
| export LAYERNORM_TYPE=fast_layernorm | |
| export USE_DEEPSPEED_EVO_ATTENTION=${use_deepspeed_evo_attention} | |
| export TOOL_WEIGHTS_ROOT="$(pwd)/tool_weights" | |
| # =============================== | |
| # Tool Weights Sanity Check | |
| # =============================== | |
| ROOT="${TOOL_WEIGHTS_ROOT}" | |
| declare -a REQUIRED_FILES=( | |
| # ---- ESMFold ---- | |
| "$ROOT/esmfold/pytorch_model.bin" | |
| ) | |
| echo "Checking tool weights in: $ROOT" | |
| for f in "${REQUIRED_FILES[@]}"; do | |
| if [[ ! -f "$f" ]]; then | |
| echo -e "\nMissing required tool weight:" | |
| echo " $f" | |
| echo -e "\nPlease run:" | |
| echo " bash download_tool_weights.sh" | |
| exit 1 | |
| fi | |
| done | |
| # =============================== | |
| # Main | |
| # =============================== | |
| input_dir="./examples/monomer" | |
| dump_dir="./output/monomer" | |
| is_mmcif=false | |
| N_seqs=8 | |
| mpnn_temp=0.1 | |
| mpnn_model=ca | |
| python3 ./pxdbench/run_monomer.py \ | |
| --data_dir ${input_dir} \ | |
| --dump_dir ${dump_dir} \ | |
| --is_mmcif ${is_mmcif} \ | |
| --seed 2025 \ | |
| --monomer.num_seqs ${N_seqs} \ | |
| --monomer.tools.mpnn.temperature ${mpnn_temp} \ | |
| --monomer.tools.mpnn.model_type ${mpnn_model} \ | |
| --monomer.eval_diversity false | |