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Fix readme and qm7.json #817

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Jul 23, 2022
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Fix readme and qm7.json #817

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249d35c
fix README
HuangJiameng Jul 22, 2022
7f36348
remove "load_ckpt"
HuangJiameng Jul 22, 2022
265093c
remove `load_ckpt`
HuangJiameng Jul 22, 2022
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18 changes: 8 additions & 10 deletions README.md
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Expand Up @@ -108,7 +108,7 @@ tasks or MD tasks will be submitted automatically according to MACHINE.json.

Basically `init_bulk` can be devided into four parts , denoted as `stages` in `PARAM`:
1. Relax in folder `00.place_ele`
2. Pertub and scale in folder `01.scale_pert`
2. Perturb and scale in folder `01.scale_pert`
3. Run a shor AIMD in folder `02.md`
4. Collect data in folder `02.md`.

Expand Down Expand Up @@ -164,10 +164,10 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
| relax_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for relaxation in VASP. **Necessary** if `stages` include 1.
| md_incar | String | "....../INCAR" | Path of INCAR for VASP or INPUT for ABACUS for MD in VASP. **Necessary** if `stages` include 3.|
| **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells.
| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR.
| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR.
| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR.
| **pert_numb** | Integer | 30 | Number of perturbations for each POSCAR.
| **pert_box** | Float | 0.03 | Percentage of Perturbation for cells.
| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom).
| **pert_atom** | Float | 0.01 | Perturbation of each atoms (Angstrom).
| **md_nstep** | Integer | 10 | Steps of AIMD in stage 3. If it's not equal to settings via `NSW` in `md_incar`, DP-GEN will follow `NSW`.
| **coll_ndata** | Integer | 5000 | Maximal number of collected data.
| type_map | List | [ "Mg", "Al"] | The indices of elements in deepmd formats will be set in this order.
Expand All @@ -190,7 +190,7 @@ tasks or MD tasks will be submitted automatically according to MACHINE.json.

Basically `init_surf` can be devided into two parts , denoted as `stages` in `PARAM`:
1. Build specific surface in folder `00.place_ele`
2. Pertub and scale in folder `01.scale_pert`
2. Perturb and scale in folder `01.scale_pert`

All stages must be **in order**.

Expand Down Expand Up @@ -314,10 +314,10 @@ The bold notation of key (such as **Elements**) means that it's a necessary key.
| **millers** | List of list of Integer | [[1,0,0]] | Miller indices.
| relax_incar | String | "....../INCAR" | Path of INCAR for relaxation in VASP. **Necessary** if `stages` include 1.
| **scale** | List of float | [0.980, 1.000, 1.020] | Scales for transforming cells.
| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (pertub and scale) using an unrelaxed POSCAR.
| **pert_numb** | Integer | 30 | Number of pertubations for each POSCAR.
| **skip_relax** | Boolean | False | If it's true, you may directly run stage 2 (perturb and scale) using an unrelaxed POSCAR.
| **pert_numb** | Integer | 30 | Number of perturbations for each POSCAR.
| **pert_box** | Float | 0.03 | Percentage of Perturbation for cells.
| **pert_atom** | Float | 0.01 | Pertubation of each atoms (Angstrom).
| **pert_atom** | Float | 0.01 | Perturbation of each atoms (Angstrom).
| **coll_ndata** | Integer | 5000 | Maximal number of collected data.


Expand Down Expand Up @@ -429,7 +429,6 @@ In `PARAM`, you can specialize the task as you expect.
"numb_test": 4,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"load_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
Expand Down Expand Up @@ -1076,7 +1075,6 @@ Here is an example of `param.json` for QM7 dataset:
"numb_test": 1,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"load_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
Expand Down
1 change: 0 additions & 1 deletion dpgen/generator/ch4/param.json
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Expand Up @@ -62,7 +62,6 @@
"numb_test": 4,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"load_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
Expand Down
1 change: 0 additions & 1 deletion examples/run/dp-lammps-enhance_sampling/param.json
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Expand Up @@ -78,7 +78,6 @@
"numb_test": 10,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"load_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
Expand Down
1 change: 0 additions & 1 deletion examples/simplify/qm7.json
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Expand Up @@ -82,7 +82,6 @@
"numb_test": 1,
"save_freq": 1000,
"save_ckpt": "model.ckpt",
"load_ckpt": "model.ckpt",
"disp_training": true,
"time_training": true,
"profiling": false,
Expand Down