diff --git a/.github/workflows/exe.yml b/.github/workflows/exe.yml index d1b1f88..2f5af8e 100644 --- a/.github/workflows/exe.yml +++ b/.github/workflows/exe.yml @@ -35,12 +35,16 @@ jobs: - run: make v v.so + - run: | + mv ./v ./v.${{ runner.os }}.exe + mv ./v.so ./v.${{ runner.os }}.so + - name: Upload wheels if: ${{ inputs.upload-artifact }} uses: actions/upload-artifact@v6 with: path: | - ./v - ./v.so - name: v.${{ matrix.os }}.exe + ./v.${{ runner.os }}.exe + ./v.${{ runner.os }}.so + name: v.${{ matrix.os }}.zip if-no-files-found: error diff --git a/.github/workflows/release.yml b/.github/workflows/release.yml index d13935f..6354473 100644 --- a/.github/workflows/release.yml +++ b/.github/workflows/release.yml @@ -47,8 +47,8 @@ jobs: with: files: | ./wheelhouse/**/*.whl - ./wheelhouse/**/v - ./wheelhouse/**/v.so + ./wheelhouse/**/v.*.exe + ./wheelhouse/**/v.*.so body_path: .github/CHANGELOG.md env: diff --git a/README.md b/README.md index b1fbef5..fffdda9 100644 --- a/README.md +++ b/README.md @@ -21,13 +21,16 @@ See python package page Provides wrapper scripts with a simple installation and allows to open unsupported file formats with `cclib`. -## Download [↑](#download) -``` -wget https://github.com/briling/v/releases/latest/download/v +## Download +```bash +# uncomment your OS: +#OS=Linux +#OS=macOS +wget https://github.com/briling/v/releases/latest/download/v.${OS}.exe --output-document=./v chmod +x ./v ``` -## Build [↑](#contents) +## Build See build [instructions](BUILD.md). @@ -36,7 +39,7 @@ See build [instructions](BUILD.md). * `GNU/Linux` / `Cygwin` / `macOS` * `X11` / `XQuartz` -## Usage [↑](#contents) +## Usage ``` ./v file [file2 ... fileN] [options] ``` @@ -244,10 +247,10 @@ Spherical confinement can be specified from the command-line by the following: -## Examples [↑](#contents) +## Examples * `mol/C3H6~mCPBA_01x11.qm.out` — geometries + vibrations ``` -./v mol/C3H6~mCPBA_01x11.qm.out +./v mol/C3H6~mCPBA_01x11.qm.out ``` ![Transition state mode animation](fig/C3H6~mCPBA_01x11.qm.out_01.gif) ``` @@ -256,22 +259,22 @@ Spherical confinement can be specified from the command-line by the following: ![Transition state optimization](fig/C3H6~mCPBA_01x11.qm.out_03.png) * `mol/S8.qm.out` — geometries ``` -./v mol/S8.qm.out z:1,1,2,0,0 +./v mol/S8.qm.out z:1,1,2,0,0 ``` ![S8 equilibrium structure](fig/S8.qm.out_69.png) * `mol/C10H16.qm.out` — vibrations ``` -./v mol/C10H16.qm.out +./v mol/C10H16.qm.out ``` ![Adamantane mode animation](fig/C10H16.qm.out_72.gif) * `mol/1372_D02.340_1.out` — PBC simulation ``` -./v mol/1372_D02.340_1.out bonds:0 cell:b10.7 +./v mol/1372_D02.340_1.out bonds:0 cell:b10.7 ``` ![Atoms in cell with PBC](fig/1372_D02.340_1.out_1024.gif) * `mol/mol0001.xyz`, `mol/mol0002.xyz` — `.xyz` files with atomic numbers and atomic symbols ``` -./v mol/mol0001.xyz mol/mol0002.xyz symtol:1e-2 +./v mol/mol0001.xyz mol/mol0002.xyz symtol:1e-2 ``` ![Dimethyl ether structure](fig/mol0002.xyz_3.png) @@ -280,11 +283,11 @@ Spherical confinement can be specified from the command-line by the following: ./v mol/MOL_3525.ext.xyz ``` ``` -./v mol/MOL_3525.xyz cell:8.929542,0.0,0.0,4.197206,8.892922,0.0,0.480945,2.324788,10.016044 +./v mol/MOL_3525.xyz cell:8.929542,0.0,0.0,4.197206,8.892922,0.0,0.480945,2.324788,10.016044 ``` ![Organic crystal cell](fig/MOL_3525.xyz_1.gif) -* Currently two colorschemes are supported +* Currently two colorschemes are supported (thanks to [@iribirii](https://github.com/iribirii)) ``` v mol/periodic.in bonds:0 colors:v # default